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COMGENEX-ZINC04827630

 MMsINC code: MMs01163925
Type: Ionized
Formula: C24H32N5O2+
SMILES:   O=C(N(CCC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)CCC)c1nccnc1
InChI:   InChI=1/C24H31N5O2/c1-2-13-29(24(31)22-20-25-11-12-26-22)15-10-23(30)28-18-16-27(17-19-28)14-6-9-21-7-4-3-5-8-21/h3-9,11-12,20H,2,10,13-19H2,1H3/p+1/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -1.8352  SlogP: 1.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103213  Sterimol/B1: 2.31157  Sterimol/B2: 3.87971  Sterimol/B3: 6.44155
  Sterimol/B4: 10.2275  Sterimol/L: 21.1297 
 
 Surface and Volume Properties
  Accessible surface: 759.857  Positive charged surface: 563.564  Negative charged surface: 196.293  Volume: 438
  Hydrophobic surface: 625.713  Hydrophilic surface: 134.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01163924
COMGENEX-ZINC04827630