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COMGENEX-ZINC04189313

 MMsINC code: MMs01130361
Type: Neutral
Formula: C23H29ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(C(=O)NCCCN(C)C)c(N2CCCC2)cc1
InChI:   InChI=1/C23H29ClN4O2/c1-27(2)12-6-11-25-23(30)20-16-19(9-10-21(20)28-13-3-4-14-28)26-22(29)17-7-5-8-18(24)15-17/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.964 g/mol  logS: -4.81474  SlogP: 3.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429388  Sterimol/B1: 3.09708  Sterimol/B2: 3.89308  Sterimol/B3: 5.99033
  Sterimol/B4: 10.6476  Sterimol/L: 18.4908 
 
 Surface and Volume Properties
  Accessible surface: 755.304  Positive charged surface: 527.968  Negative charged surface: 227.335  Volume: 418.875
  Hydrophobic surface: 666.53  Hydrophilic surface: 88.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01130362
COMGENEX-ZINC04189313