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PEAKDALE-ZINC01502714

 MMsINC code: MMs02612876
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccccc1NC(=O)C(C)(C)C
InChI:   InChI=1/C25H29N3O2/c1-25(2,3)24(30)27-22-11-7-5-9-19(22)23(29)28-14-12-17(13-15-28)20-16-26-21-10-6-4-8-18(20)21/h4-11,16-17,26H,12-15H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -4.78599  SlogP: 5.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873611  Sterimol/B1: 3.24589  Sterimol/B2: 3.64319  Sterimol/B3: 4.60614
  Sterimol/B4: 8.59289  Sterimol/L: 18.8647 
 
 Surface and Volume Properties
  Accessible surface: 686.914  Positive charged surface: 440.654  Negative charged surface: 242.176  Volume: 410.875
  Hydrophobic surface: 556.597  Hydrophilic surface: 130.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.