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PUBCHEM-ZINC00743339

 MMsINC code: MMs02735751
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C(NC(CCC)C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H32N2O2/c1-3-9-23(26-24(28)22-13-8-7-10-19(22)2)25(29)27-16-14-21(15-17-27)18-20-11-5-4-6-12-20/h4-8,10-13,21,23H,3,9,14-18H2,1-2H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.88724  SlogP: 4.37479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832731  Sterimol/B1: 2.33716  Sterimol/B2: 2.44907  Sterimol/B3: 6.71517
  Sterimol/B4: 7.62883  Sterimol/L: 19.7017 
 
 Surface and Volume Properties
  Accessible surface: 701.529  Positive charged surface: 459.174  Negative charged surface: 242.354  Volume: 411.5
  Hydrophobic surface: 636.198  Hydrophilic surface: 65.331
 
 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.