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ENAMINE-ZINC05526360

 MMsINC code: MMs01620541
Type: Neutral
Formula: C23H28N5P
SMILES:   P\1(=[NH])(N(N=C/C/1=C\1/N(c2c(cccc2)C/1(C)C)C)c1ccccc1)N1CC
CC1
InChI:   InChI=1/C23H28N5P/c1-23(2)19-13-7-8-14-20(19)26(3)22(23)21-17-25-28(18-11-5-4-6-12-18)29(21,24)27-15-9-10-16-27/h4-8,11-14,17,24H,9-10,15-16H2,1-3H3/b22-21+/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.486 g/mol  logS: -4.30624  SlogP: 5.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133019  Sterimol/B1: 2.14304  Sterimol/B2: 4.79708  Sterimol/B3: 5.58677
  Sterimol/B4: 6.17195  Sterimol/L: 17.7479 
 
 Surface and Volume Properties
  Accessible surface: 625.627  Positive charged surface: 424.203  Negative charged surface: 201.424  Volume: 403.625
  Hydrophobic surface: 549.48  Hydrophilic surface: 76.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.