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SIAL-ZINC02508274

 MMsINC code: MMs03914334
Type: Neutral
Formula: C14H19N3O3
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1NCCC1)C(=O)N
InChI:   InChI=1/C14H19N3O3/c15-13(19)12(8-9-3-5-10(18)6-4-9)17-14(20)11-2-1-7-16-11/h3-6,11-12,16,18H,1-2,7-8H2,(H2,15,19)(H,17,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -1.82841  SlogP: -0.34323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122364  Sterimol/B1: 2.35948  Sterimol/B2: 4.59413  Sterimol/B3: 4.8828
  Sterimol/B4: 7.49319  Sterimol/L: 12.1434 
 
 Surface and Volume Properties
  Accessible surface: 506.906  Positive charged surface: 344.633  Negative charged surface: 162.273  Volume: 264.75
  Hydrophobic surface: 306.017  Hydrophilic surface: 200.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03914335
SIAL-ZINC02508274