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COMGENEX-ZINC06663753

 MMsINC code: MMs01176891
Type: Tautomer
Formula: C22H34N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(NC(=O)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C22H34N4O3/c1-17-6-10-26(11-7-17)21-5-4-19(24-18(2)27)16-20(21)22(28)23-8-3-9-25-12-14-29-15-13-25/h4-5,16-17H,3,6-15H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -3.32838  SlogP: 2.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433528  Sterimol/B1: 1.99222  Sterimol/B2: 3.5467  Sterimol/B3: 3.68047
  Sterimol/B4: 13.5848  Sterimol/L: 17.8172 
 
 Surface and Volume Properties
  Accessible surface: 735.49  Positive charged surface: 591.809  Negative charged surface: 143.681  Volume: 407.125
  Hydrophobic surface: 609.696  Hydrophilic surface: 125.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01176890
COMGENEX-ZINC06663753