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ASINEX-ZINC01328001

 MMsINC code: MMs00236019
Type: Neutral
Formula: C19H25N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCCC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H25N3O2/c1-13-7-2-4-9-15(13)21-18(23)12-6-11-17-20-16-10-5-3-8-14(16)19(24)22-17/h3,5,8,10,13,15H,2,4,6-7,9,11-12H2,1H3,(H,21,23)(H,20,22,24)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.00254  SlogP: 3.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414815  Sterimol/B1: 2.25774  Sterimol/B2: 2.88995  Sterimol/B3: 5.30415
  Sterimol/B4: 6.55325  Sterimol/L: 18.2697 
 
 Surface and Volume Properties
  Accessible surface: 613.5  Positive charged surface: 434.663  Negative charged surface: 178.837  Volume: 330.375
  Hydrophobic surface: 476.57  Hydrophilic surface: 136.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.