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CHEMDIV-ZINC06817779

 MMsINC code: MMs01041313
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)CC(C)C
InChI:   InChI=1/C16H21N3O3/c1-10(2)7-12-9-14(20)18-16(17-12)19-15(21)11-5-4-6-13(8-11)22-3/h4-6,8,10,12H,7,9H2,1-3H3,(H2,17,18,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.88218  SlogP: 1.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410212  Sterimol/B1: 2.35517  Sterimol/B2: 2.70498  Sterimol/B3: 4.16802
  Sterimol/B4: 9.04112  Sterimol/L: 15.1577 
 
 Surface and Volume Properties
  Accessible surface: 562.867  Positive charged surface: 389.904  Negative charged surface: 172.963  Volume: 294.375
  Hydrophobic surface: 390.487  Hydrophilic surface: 172.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.