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COMGENEX-ZINC06735745

 MMsINC code: MMs01197907
Type: Ionized
Formula: C21H29N4O4+
SMILES:   o1nc(NC(=O)CN(C(=O)c2ccccc2C)CCC[NH+]2CCOCC2)cc1C
InChI:   InChI=1/C21H28N4O4/c1-16-6-3-4-7-18(16)21(27)25(9-5-8-24-10-12-28-13-11-24)15-20(26)22-19-14-17(2)29-23-19/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,22,23,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.53312  SlogP: 0.67754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729818  Sterimol/B1: 2.44589  Sterimol/B2: 5.34794  Sterimol/B3: 5.9699
  Sterimol/B4: 7.13272  Sterimol/L: 18.5006 
 
 Surface and Volume Properties
  Accessible surface: 685.309  Positive charged surface: 473.847  Negative charged surface: 211.462  Volume: 396.25
  Hydrophobic surface: 560.108  Hydrophilic surface: 125.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01197906
COMGENEX-ZINC06735745