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PUBCHEM-ZINC06226472

 MMsINC code: MMs03621517
Type: Ionized
Formula: C18H25N3O+2
SMILES:   O(CC[NH+](C)C)c1cc2c(cc1)C([NH2+]CC2)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-21(2)11-12-22-15-6-7-16-14(13-15)8-10-20-18(16)17-5-3-4-9-19-17/h3-7,9,13,18,20H,8,10-12H2,1-2H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -1.87142  SlogP: -0.09073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748759  Sterimol/B1: 2.27926  Sterimol/B2: 4.65492  Sterimol/B3: 5.43494
  Sterimol/B4: 5.81981  Sterimol/L: 15.8737 
 
 Surface and Volume Properties
  Accessible surface: 588.01  Positive charged surface: 484.37  Negative charged surface: 103.64  Volume: 318.875
  Hydrophobic surface: 491.594  Hydrophilic surface: 96.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03621516
PUBCHEM-ZINC06226472