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NIH-ZINC04057299

 MMsINC code: MMs02529779
Type: Ionized
Formula: C29H39N4O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCCN(CC)c2ccccc2)c1C)-c1ccc(cc1)C
C
InChI:   InChI=1/C29H38N4O2/c1-4-23-11-13-25(14-12-23)29-31-27(22(3)35-29)21-32-18-15-24(16-19-32)28(34)30-17-20-33(5-2)26-9-7-6-8-10-26/h6-14,24H,4-5,15-21H2,1-3H3,(H,30,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.657 g/mol  logS: -6.71797  SlogP: 3.91639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470503  Sterimol/B1: 2.4879  Sterimol/B2: 2.54803  Sterimol/B3: 5.52361
  Sterimol/B4: 11.9271  Sterimol/L: 20.451 
 
 Surface and Volume Properties
  Accessible surface: 868.565  Positive charged surface: 617.913  Negative charged surface: 250.652  Volume: 503.125
  Hydrophobic surface: 751.898  Hydrophilic surface: 116.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02529778
NIH-ZINC04057299