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COMGENEX-ZINC00250498

 MMsINC code: MMs01120733
Type: Ionized
Formula: C15H22N3O+
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C([NH2+]CC)C
InChI:   InChI=1/C15H21N3O/c1-4-10-18-14(11(3)16-5-2)17-13-9-7-6-8-12(13)15(18)19/h6-9,11,16H,4-5,10H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.01141  SlogP: 1.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11562  Sterimol/B1: 2.16717  Sterimol/B2: 3.34454  Sterimol/B3: 3.80899
  Sterimol/B4: 10.1563  Sterimol/L: 13.8533 
 
 Surface and Volume Properties
  Accessible surface: 521.941  Positive charged surface: 362.438  Negative charged surface: 159.503  Volume: 277.25
  Hydrophobic surface: 404.351  Hydrophilic surface: 117.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01120732
COMGENEX-ZINC00250498