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COMGENEX-ZINC06871566

 MMsINC code: MMs01218698
Type: Neutral
Formula: C24H38ClN3O
SMILES:   Clc1cc2c([nH]cc2C(CC(C)C)CC(=O)NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C24H38ClN3O/c1-6-28(7-2)12-8-9-18(5)27-24(29)14-19(13-17(3)4)22-16-26-23-11-10-20(25)15-21(22)23/h10-11,15-19,26H,6-9,12-14H2,1-5H3,(H,27,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.041 g/mol  logS: -5.84253  SlogP: 5.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866911  Sterimol/B1: 3.13183  Sterimol/B2: 4.43729  Sterimol/B3: 5.12399
  Sterimol/B4: 9.47925  Sterimol/L: 17.5226 
 
 Surface and Volume Properties
  Accessible surface: 776.186  Positive charged surface: 515.914  Negative charged surface: 258.301  Volume: 442.875
  Hydrophobic surface: 607.088  Hydrophilic surface: 169.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01218699
COMGENEX-ZINC06871566