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COMGENEX-ZINC04187395

 MMsINC code: MMs01130301
Type: Ionized
Formula: C25H35N4O2+
SMILES:   O=C(NCCC[NH+](C)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C25H34N4O2/c1-4-19-8-10-20(11-9-19)24(30)27-21-12-13-23(29-16-5-6-17-29)22(18-21)25(31)26-14-7-15-28(2)3/h8-13,18H,4-7,14-17H2,1-3H3,(H,26,31)(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.0452  SlogP: 2.36587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041024  Sterimol/B1: 2.9878  Sterimol/B2: 4.29834  Sterimol/B3: 7.3604
  Sterimol/B4: 8.69899  Sterimol/L: 19.4454 
 
 Surface and Volume Properties
  Accessible surface: 788.306  Positive charged surface: 604.92  Negative charged surface: 183.386  Volume: 443.75
  Hydrophobic surface: 625.892  Hydrophilic surface: 162.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01130300
COMGENEX-ZINC04187395