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COMGENEX-ZINC04711259

 MMsINC code: MMs01154227
Type: Ionized
Formula: C23H30N5O+
SMILES:   O=C(N1CC[NH+](CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C23H29N5O/c1-5-26-11-13-27(14-12-26)23(29)22-16-19(21-7-6-10-25(21)4)24-28(22)20-9-8-17(2)15-18(20)3/h6-10,15-16H,5,11-14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -3.417  SlogP: 2.21444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162933  Sterimol/B1: 2.12282  Sterimol/B2: 3.37489  Sterimol/B3: 7.30364
  Sterimol/B4: 8.2005  Sterimol/L: 16.1775 
 
 Surface and Volume Properties
  Accessible surface: 661.874  Positive charged surface: 459.684  Negative charged surface: 202.19  Volume: 408.125
  Hydrophobic surface: 560.91  Hydrophilic surface: 100.964
 
 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:


MMs01154226
COMGENEX-ZINC04711259