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COMGENEX-ZINC00250498

 MMsINC code: MMs01120732
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(NCC)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/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.0358  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129101  Sterimol/B1: 2.11881  Sterimol/B2: 3.2959  Sterimol/B3: 4.56435
  Sterimol/B4: 7.65133  Sterimol/L: 14.1362 
 
 Surface and Volume Properties
  Accessible surface: 507.222  Positive charged surface: 338.817  Negative charged surface: 168.404  Volume: 270.875
  Hydrophobic surface: 392.464  Hydrophilic surface: 114.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01120733
COMGENEX-ZINC00250498