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CHEMDIV-ZINC04911103

 MMsINC code: MMs00964654
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C25H29N3O/c1-16-12-13-22(18(3)14-16)26-24-15-20(19-9-5-7-11-23(19)27-24)25(29)28-21-10-6-4-8-17(21)2/h5,7,9,11-15,17,21H,4,6,8,10H2,1-3H3,(H,26,27)(H,28,29)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.35843  SlogP: 5.90374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685948  Sterimol/B1: 4.41016  Sterimol/B2: 4.43426  Sterimol/B3: 4.46808
  Sterimol/B4: 8.43851  Sterimol/L: 17.2473 
 
 Surface and Volume Properties
  Accessible surface: 683.26  Positive charged surface: 443.013  Negative charged surface: 234.687  Volume: 399.75
  Hydrophobic surface: 618.498  Hydrophilic surface: 64.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.