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CHEMDIV-ZINC06803774

 MMsINC code: MMs01030929
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC2CCCC(C)C2C)c1C(O)=O
InChI:   InChI=1/C25H29ClN2O2/c1-16-6-5-8-22(17(16)2)27-14-21-20-7-3-4-9-23(20)28(24(21)25(29)30)15-18-10-12-19(26)13-11-18/h3-4,7,9-13,16-17,22,27H,5-6,8,14-15H2,1-2H3,(H,29,30)/t16-,17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.12193  SlogP: 6.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765375  Sterimol/B1: 2.98973  Sterimol/B2: 3.38205  Sterimol/B3: 5.4538
  Sterimol/B4: 8.19026  Sterimol/L: 18.7553 
 
 Surface and Volume Properties
  Accessible surface: 692.005  Positive charged surface: 404.32  Negative charged surface: 281.465  Volume: 417.5
  Hydrophobic surface: 566.418  Hydrophilic surface: 125.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.