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PUBCHEM-ZINC01589442

 MMsINC code: MMs02815548
Type: Ionized
Formula: C20H28N5O4+
SMILES:   O=C1NC(=O)N=C2N(c3cc(CC)c(cc3N=C12)CC)CC[NH+](CCO)CCO
InChI:   InChI=1/C20H27N5O4/c1-3-13-11-15-16(12-14(13)4-2)25(6-5-24(7-9-26)8-10-27)18-17(21-15)19(28)23-20(29)22-18/h11-12,26-27H,3-10H2,1-2H3,(H,23,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -4.39161  SlogP: -0.77836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104786  Sterimol/B1: 3.30512  Sterimol/B2: 4.76608  Sterimol/B3: 4.81939
  Sterimol/B4: 9.19207  Sterimol/L: 14.9681 
 
 Surface and Volume Properties
  Accessible surface: 662.963  Positive charged surface: 493.177  Negative charged surface: 169.786  Volume: 386.75
  Hydrophobic surface: 368.673  Hydrophilic surface: 294.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02815547
PUBCHEM-ZINC01589442