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COMGENEX-ZINC04630658

 MMsINC code: MMs01152778
Type: Neutral
Formula: C26H35N5O
SMILES:   O=C(NCCN1CCCCC1)CC(c1ccc(N(C)C)cc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C26H35N5O/c1-20-8-7-16-31-24(19-28-26(20)31)23(21-9-11-22(12-10-21)29(2)3)18-25(32)27-13-17-30-14-5-4-6-15-30/h7-12,16,19,23H,4-6,13-15,17-18H2,1-3H3,(H,27,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.6 g/mol  logS: -3.09702  SlogP: 3.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632803  Sterimol/B1: 2.31146  Sterimol/B2: 2.4909  Sterimol/B3: 5.82588
  Sterimol/B4: 10.7841  Sterimol/L: 20.9819 
 
 Surface and Volume Properties
  Accessible surface: 787.225  Positive charged surface: 604.359  Negative charged surface: 182.866  Volume: 451.75
  Hydrophobic surface: 735.874  Hydrophilic surface: 51.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01152779
COMGENEX-ZINC04630658