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COMGENEX-ZINC06677505

 MMsINC code: MMs01179956
Type: Ionized
Formula: C20H26N5O2+
SMILES:   o1nccc1C(=O)N(CC1[NH+](CCC1)CC)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C20H25N5O2/c1-3-24-12-6-7-15(24)13-25(20(26)18-10-11-21-27-18)14-19-22-16-8-4-5-9-17(16)23(19)2/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -2.89081  SlogP: 1.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210082  Sterimol/B1: 2.50431  Sterimol/B2: 2.75326  Sterimol/B3: 6.62194
  Sterimol/B4: 8.25728  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 597.318  Positive charged surface: 416.032  Negative charged surface: 181.286  Volume: 364.375
  Hydrophobic surface: 501.782  Hydrophilic surface: 95.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01179955
COMGENEX-ZINC06677505