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COMGENEX-ZINC04732385

 MMsINC code: MMs01155887
Type: Ionized
Formula: C22H28N5O+
SMILES:   O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H27N5O/c1-4-25-11-13-26(14-12-25)22(28)21-16-19(20-9-6-10-24(20)3)23-27(21)18-8-5-7-17(2)15-18/h5-10,15-16H,4,11-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -3.25653  SlogP: 1.90602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157735  Sterimol/B1: 2.09354  Sterimol/B2: 3.81418  Sterimol/B3: 7.23599
  Sterimol/B4: 8.3702  Sterimol/L: 16.1211 
 
 Surface and Volume Properties
  Accessible surface: 658.921  Positive charged surface: 452.624  Negative charged surface: 206.297  Volume: 392.625
  Hydrophobic surface: 549.443  Hydrophilic surface: 109.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01155886
COMGENEX-ZINC04732385