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PUBCHEM-ZINC06008912

 MMsINC code: MMs03487329
Type: Ionized
Formula: C21H25N4O+
SMILES:   O=C1N=C2C(C=CC=C2)=C1NN1CC[NH+](CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C21H24N4O/c1-15-7-8-17(16(2)13-15)14-24-9-11-25(12-10-24)23-20-18-5-3-4-6-19(18)22-21(20)26/h3-8,13H,9-12,14H2,1-2H3,(H,22,23,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -4.39057  SlogP: 1.13624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868491  Sterimol/B1: 2.7846  Sterimol/B2: 3.1922  Sterimol/B3: 5.36279
  Sterimol/B4: 5.54875  Sterimol/L: 18.5726 
 
 Surface and Volume Properties
  Accessible surface: 621.562  Positive charged surface: 412.248  Negative charged surface: 209.315  Volume: 356
  Hydrophobic surface: 512.488  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03487328
PUBCHEM-ZINC06008912