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COMGENEX-ZINC04711794

 MMsINC code: MMs01154414
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(NCC)CC
InChI:   InChI=1/C15H21N3O/c1-4-12(16-5-2)14-17-13-10-8-7-9-11(13)15(19)18(14)6-3/h7-10,12,16H,4-6H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3116 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: 0.265079  Sterimol/B1: 2.50892  Sterimol/B2: 4.71584  Sterimol/B3: 5.14626
  Sterimol/B4: 6.46637  Sterimol/L: 12.7703 
 
 Surface and Volume Properties
  Accessible surface: 502.728  Positive charged surface: 334.667  Negative charged surface: 168.062  Volume: 269.875
  Hydrophobic surface: 395.771  Hydrophilic surface: 106.957
 
 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


MMs01154415
COMGENEX-ZINC04711794