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PUBCHEM-ZINC06891839

 MMsINC code: MMs03892712
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(CC)C(=O)N1CCN(CC1)C(=O)CC(c1cc(ccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-3-31-25(30)28-13-11-27(12-14-28)24(29)16-21(19-8-6-7-18(2)15-19)22-17-26-23-10-5-4-9-20(22)23/h4-10,15,17,21,26H,3,11-14,16H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.39414  SlogP: 4.29902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111166  Sterimol/B1: 3.78522  Sterimol/B2: 4.8048  Sterimol/B3: 5.68646
  Sterimol/B4: 8.65642  Sterimol/L: 18.0565 
 
 Surface and Volume Properties
  Accessible surface: 740.742  Positive charged surface: 510.888  Negative charged surface: 225.18  Volume: 417.875
  Hydrophobic surface: 625.656  Hydrophilic surface: 115.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.