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CHEMDIV-ZINC06913005

MMsINC code: MMs01060007

Type: Neutral
Formula: C22H26N2O
SMILES:   O=C(NC(CC)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C22H26N2O/c1-5-15(2)23-22(25)19-11-12-21-20(13-19)16(3)17(4)24(21)14-18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.81287  SlogP: 5.10114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657091  Sterimol/B1: 2.45101  Sterimol/B2: 3.79823  Sterimol/B3: 5.09625
  Sterimol/B4: 8.12326  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 624.313  Positive charged surface: 380.272  Negative charged surface: 238.884  Volume: 356
  Hydrophobic surface: 535.318  Hydrophilic surface: 88.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.