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PUBCHEM-ZINC05465124

 MMsINC code: MMs03277420
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC(CCCCC)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C25H30N2O/c1-4-6-7-10-18(3)26-25(28)22-17-24(20-15-13-19(5-2)14-16-20)27-23-12-9-8-11-21(22)23/h8-9,11-18H,4-7,10H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -7.90572  SlogP: 6.16277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10805  Sterimol/B1: 2.07131  Sterimol/B2: 2.47266  Sterimol/B3: 6.34545
  Sterimol/B4: 12.6856  Sterimol/L: 14.9623 
 
 Surface and Volume Properties
  Accessible surface: 720.147  Positive charged surface: 463.282  Negative charged surface: 246.014  Volume: 401.625
  Hydrophobic surface: 611.53  Hydrophilic surface: 108.617
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.