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ENAMINE-ZINC00055993

 MMsINC code: MMs01222652
Type: Neutral
Formula: C19H27N4+
SMILES:   [NH+]1(CCN(\N=C\c2n(ccc2)C)CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C19H26N4/c1-16-6-7-18(17(2)13-16)15-22-9-11-23(12-10-22)20-14-19-5-4-8-21(19)3/h4-8,13-14H,9-12,15H2,1-3H3/p+1/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -2.48686  SlogP: 2.00214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780201  Sterimol/B1: 2.6011  Sterimol/B2: 2.95884  Sterimol/B3: 5.08716
  Sterimol/B4: 6.57611  Sterimol/L: 18.2058 
 
 Surface and Volume Properties
  Accessible surface: 618.736  Positive charged surface: 456.3  Negative charged surface: 162.436  Volume: 341.625
  Hydrophobic surface: 563.286  Hydrophilic surface: 55.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01222653
ENAMINE-ZINC00055993