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NCID-ZINC01580282

 MMsINC code: MMs02237904
Type: Neutral
Formula: C25H30N2O2
SMILES:   O1C2Cc3c(CC2(N2CN(C1)C1(C(OC2)Cc2c(C1)cccc2)C)C)cccc3
InChI:   InChI=1/C25H30N2O2/c1-24-13-20-9-5-3-7-18(20)11-22(24)28-17-27-15-26(24)16-29-23-12-19-8-4-6-10-21(19)14-25(23,27)2/h3-10,22-23H,11-17H2,1-2H3/t22-,23+,24-,25+

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Potential Energy
Epot(MMFF94)=184.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -3.76668  SlogP: 3.37538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885113  Sterimol/B1: 2.20941  Sterimol/B2: 2.62161  Sterimol/B3: 5.29906
  Sterimol/B4: 5.55479  Sterimol/L: 18.7779 
 
 Surface and Volume Properties
  Accessible surface: 606.103  Positive charged surface: 406.325  Negative charged surface: 199.777  Volume: 385.875
  Hydrophobic surface: 538.313  Hydrophilic surface: 67.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.