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IFLAB-ZINC02455440

 MMsINC code: MMs01989149
Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C(Nc1ccccc1)NC(C([NH+]1CCN(CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H28N4O/c1-17(22-21(26)23-19-11-7-4-8-12-19)20(18-9-5-3-6-10-18)25-15-13-24(2)14-16-25/h3-12,17,20H,13-16H2,1-2H3,(H2,22,23,26)/p+1/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -3.44353  SlogP: 1.8637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256912  Sterimol/B1: 2.32278  Sterimol/B2: 2.81616  Sterimol/B3: 7.32326
  Sterimol/B4: 9.6267  Sterimol/L: 15.2203 
 
 Surface and Volume Properties
  Accessible surface: 630.67  Positive charged surface: 458.421  Negative charged surface: 172.25  Volume: 372.625
  Hydrophobic surface: 566.551  Hydrophilic surface: 64.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01989148
IFLAB-ZINC02455440