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COMGENEX-ZINC04185484

 MMsINC code: MMs01130172
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(C)c1ccccc1CCNC(=O)CN1CN(C2(CC[NH2+]CC2)C1=O)c1ccccc1
InChI:   InChI=1/C24H30N4O3/c1-31-21-10-6-5-7-19(21)11-14-26-22(29)17-27-18-28(20-8-3-2-4-9-20)24(23(27)30)12-15-25-16-13-24/h2-10,25H,11-18H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -3.58046  SlogP: 0.75617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651352  Sterimol/B1: 2.6755  Sterimol/B2: 2.94645  Sterimol/B3: 4.90173
  Sterimol/B4: 9.0172  Sterimol/L: 19.4987 
 
 Surface and Volume Properties
  Accessible surface: 739.678  Positive charged surface: 547.04  Negative charged surface: 192.638  Volume: 425
  Hydrophobic surface: 616.903  Hydrophilic surface: 122.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01130171
COMGENEX-ZINC04185484