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PUBCHEM-ZINC06474446

MMsINC code: MMs03754404

Type: Ionized
Formula: C29H36N5O3+
SMILES:   O1CC[NH+](CC1)CCN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1[nH]c(cc1)
-c1ccccc1
InChI:   InChI=1/C29H35N5O3/c35-28(31-24-8-4-5-9-24)27(23-12-14-30-15-13-23)34(17-16-33-18-20-37-21-19-33)29(36)26-11-10-25(32-26)22-6-2-1-3-7-22/h1-3,6-7,10-15,24,27,32H,4-5,8-9,16-21H2,(H,31,35)/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.639 g/mol  logS: -4.21957  SlogP: 2.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140597  Sterimol/B1: 2.97946  Sterimol/B2: 3.69706  Sterimol/B3: 6.36449
  Sterimol/B4: 10.3788  Sterimol/L: 18.4119 
 
 Surface and Volume Properties
  Accessible surface: 817.069  Positive charged surface: 581.848  Negative charged surface: 235.221  Volume: 506.875
  Hydrophobic surface: 696.295  Hydrophilic surface: 120.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Parent related molecule:


MMs03754403
PUBCHEM-ZINC06474446