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AURORAFEINCHEMIE-ZINC01569738

 MMsINC code: MMs00448557
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C1NCCC1
InChI:   InChI=1/C14H19N3O2/c15-13(18)12(9-10-5-2-1-3-6-10)17-14(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9H2,(H2,15,18)(H,17,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -2.19036  SlogP: -0.04883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10737  Sterimol/B1: 2.50392  Sterimol/B2: 3.34093  Sterimol/B3: 3.54596
  Sterimol/B4: 9.01483  Sterimol/L: 12.8914 
 
 Surface and Volume Properties
  Accessible surface: 501.982  Positive charged surface: 334.603  Negative charged surface: 167.378  Volume: 258.125
  Hydrophobic surface: 353.759  Hydrophilic surface: 148.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00448558
AURORAFEINCHEMIE-ZINC01569738