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COMGENEX-ZINC06874104

 MMsINC code: MMs01220737
Type: Ionized
Formula: C20H31N4O2+
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)NCC[NH+](C)C)c2C)cc1
InChI:   InChI=1/C20H30N4O2/c1-14(2)13-18-19(20(25)21-11-12-23(4)5)15(3)24(22-18)16-7-9-17(26-6)10-8-16/h7-10,14H,11-13H2,1-6H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.46779  SlogP: 1.26209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478666  Sterimol/B1: 2.25068  Sterimol/B2: 3.02652  Sterimol/B3: 4.59976
  Sterimol/B4: 9.32052  Sterimol/L: 19.8534 
 
 Surface and Volume Properties
  Accessible surface: 690.782  Positive charged surface: 537.579  Negative charged surface: 153.203  Volume: 383.25
  Hydrophobic surface: 549.684  Hydrophilic surface: 141.098
 
 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:


MMs01220736
COMGENEX-ZINC06874104