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COMGENEX-ZINC04717743

 MMsINC code: MMs01155042
Type: Neutral
Formula: C25H35N5O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H35N5O/c1-6-29(7-2)16-9-12-20(4)26-25(31)24-18-22(23-14-10-15-28(23)5)27-30(24)21-13-8-11-19(3)17-21/h8,10-11,13-15,17-18,20H,6-7,9,12,16H2,1-5H3,(H,26,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -4.29603  SlogP: 4.78572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193016  Sterimol/B1: 5.50155  Sterimol/B2: 5.50945  Sterimol/B3: 6.77994
  Sterimol/B4: 6.84132  Sterimol/L: 17.1073 
 
 Surface and Volume Properties
  Accessible surface: 791.421  Positive charged surface: 528.775  Negative charged surface: 262.646  Volume: 448.75
  Hydrophobic surface: 657.69  Hydrophilic surface: 133.731
 
 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


MMs01155043
COMGENEX-ZINC04717743