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COMGENEX-ZINC06690079

 MMsINC code: MMs01185325
Type: Ionized
Formula: C25H37N4O2+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1CCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H36N4O2/c1-20-7-8-21(2)23(17-20)18-28-10-9-26-24(28)19-29(25(30)22-5-3-4-6-22)12-11-27-13-15-31-16-14-27/h7-10,17,22H,3-6,11-16,18-19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -3.97509  SlogP: 2.51494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18592  Sterimol/B1: 2.25124  Sterimol/B2: 4.31715  Sterimol/B3: 6.93633
  Sterimol/B4: 7.77511  Sterimol/L: 15.7869 
 
 Surface and Volume Properties
  Accessible surface: 690.548  Positive charged surface: 558.899  Negative charged surface: 131.65  Volume: 448.125
  Hydrophobic surface: 634.481  Hydrophilic surface: 56.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01185324
COMGENEX-ZINC06690079