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CHEMDIV-ZINC06808953

 MMsINC code: MMs01036465
Type: Neutral
Formula: C27H36N4O
SMILES:   O=C(N1CC(CC(C1)C)C)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C27H36N4O/c1-16-12-17(2)15-30(14-16)25(32)11-10-24-20(5)26-22(7)29-31(27(26)28-21(24)6)23-9-8-18(3)19(4)13-23/h8-9,13,16-17H,10-12,14-15H2,1-7H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.612 g/mol  logS: -6.55415  SlogP: 5.39967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100043  Sterimol/B1: 2.3573  Sterimol/B2: 4.59739  Sterimol/B3: 5.0575
  Sterimol/B4: 8.35465  Sterimol/L: 20.2413 
 
 Surface and Volume Properties
  Accessible surface: 770.95  Positive charged surface: 508.194  Negative charged surface: 256.504  Volume: 451.5
  Hydrophobic surface: 693.307  Hydrophilic surface: 77.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.