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PUBCHEM-ZINC07059843

 MMsINC code: MMs03910881
Type: Ionized
Formula: C30H35N6O4+
SMILES:   O1CC[NH+](CC1)CCN(C(C(=O)NCc1ccccc1)c1ccc(OC)cc1)C(=O)Cn1nnc
2c1cccc2
InChI:   InChI=1/C30H34N6O4/c1-39-25-13-11-24(12-14-25)29(30(38)31-21-23-7-3-2-4-8-23)35(16-15-34-17-19-40-20-18-34)28(37)22-36-27-10-6-5-9-26(27)32-33-36/h2-14,29H,15-22H2,1H3,(H,31,38)/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.648 g/mol  logS: -5.04098  SlogP: 1.8696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.783868  Sterimol/B1: 2.14535  Sterimol/B2: 3.21237  Sterimol/B3: 11.6573
  Sterimol/B4: 13.3752  Sterimol/L: 16.5423 
 
 Surface and Volume Properties
  Accessible surface: 893.001  Positive charged surface: 601.684  Negative charged surface: 291.317  Volume: 536.75
  Hydrophobic surface: 768.108  Hydrophilic surface: 124.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs03910880
PUBCHEM-ZINC07059843