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SIAL-ZINC04762815

 MMsINC code: MMs03924862
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)=66.9593 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: 0.104624  Sterimol/B1: 2.6681  Sterimol/B2: 4.12283  Sterimol/B3: 5.30078
  Sterimol/B4: 6.21097  Sterimol/L: 13.4691 
 
 Surface and Volume Properties
  Accessible surface: 511.12  Positive charged surface: 345.983  Negative charged surface: 165.137  Volume: 262.75
  Hydrophobic surface: 316.863  Hydrophilic surface: 194.257
 
 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


MMs03924863
SIAL-ZINC04762815