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CHEMDIV-ZINC06737902

 MMsINC code: MMs01006172
Type: Neutral
Formula: C25H29N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC(C)C)cc2N1CC(CC(C1)C)C
InChI:   InChI=1/C25H29N3O2/c1-14(2)11-26-19-10-20(28-12-15(3)9-16(4)13-28)23-22-21(19)24(29)17-7-5-6-8-18(17)25(22)30-27-23/h5-8,10,14-16,26H,9,11-13H2,1-4H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=192.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.31271  SlogP: 5.5894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953868  Sterimol/B1: 2.36558  Sterimol/B2: 5.41109  Sterimol/B3: 6.26261
  Sterimol/B4: 8.73156  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 685.667  Positive charged surface: 461.362  Negative charged surface: 219.017  Volume: 402.5
  Hydrophobic surface: 535.61  Hydrophilic surface: 150.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.