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ENAMINE-ZINC06587028

 MMsINC code: MMs01678817
Type: Ionized
Formula: C23H25N6O2+
SMILES:   O=C(Nc1ccccc1)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C23H24N6O2/c30-21(17-28-13-15-29(16-14-28)23-24-11-6-12-25-23)27-20-10-5-4-9-19(20)22(31)26-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,26,31)(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.493 g/mol  logS: -4.80565  SlogP: 1.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679382  Sterimol/B1: 2.5326  Sterimol/B2: 4.04846  Sterimol/B3: 4.83707
  Sterimol/B4: 11.4672  Sterimol/L: 18.8443 
 
 Surface and Volume Properties
  Accessible surface: 730.559  Positive charged surface: 509.884  Negative charged surface: 220.675  Volume: 408.5
  Hydrophobic surface: 620.757  Hydrophilic surface: 109.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01678816
ENAMINE-ZINC06587028