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CHEMDIV-ZINC06877930

 MMsINC code: MMs01053460
Type: Neutral
Formula: C25H27ClN2O
SMILES:   Clc1ccc(cc1)CCNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C25H27ClN2O/c1-17-3-12-24-21(15-17)16-18(2)28(24)23-10-6-20(7-11-23)25(29)27-14-13-19-4-8-22(26)9-5-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.957 g/mol  logS: -6.17318  SlogP: 5.53633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295733  Sterimol/B1: 2.04761  Sterimol/B2: 2.73257  Sterimol/B3: 4.36832
  Sterimol/B4: 8.77837  Sterimol/L: 22.9933 
 
 Surface and Volume Properties
  Accessible surface: 723.69  Positive charged surface: 438.088  Negative charged surface: 285.602  Volume: 408
  Hydrophobic surface: 653.064  Hydrophilic surface: 70.626
 
 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.