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CHEMDIV-ZINC06785529

 MMsINC code: MMs01023349
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C17H25N3O2/c1-4-6-9-18-16(21)12-7-8-13-14(10-12)20-17(22)15(19-13)11(3)5-2/h7-8,10-11,15,19H,4-6,9H2,1-3H3,(H,18,21)(H,20,22)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -3.96857  SlogP: 2.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631351  Sterimol/B1: 3.17053  Sterimol/B2: 3.91249  Sterimol/B3: 3.9674
  Sterimol/B4: 5.0364  Sterimol/L: 18.5774 
 
 Surface and Volume Properties
  Accessible surface: 571.204  Positive charged surface: 404.832  Negative charged surface: 166.372  Volume: 306.875
  Hydrophobic surface: 386.592  Hydrophilic surface: 184.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.