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CHEMDIV-ZINC03666327

MMsINC code: MMs00916236

Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(Nc1ccc(N(C)C)cc1)C(=O)NCCCCCC
InChI:   InChI=1/C16H25N3O2/c1-4-5-6-7-12-17-15(20)16(21)18-13-8-10-14(11-9-13)19(2)3/h8-11H,4-7,12H2,1-3H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -3.76159  SlogP: 2.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135286  Sterimol/B1: 2.89853  Sterimol/B2: 3.00476  Sterimol/B3: 3.15049
  Sterimol/B4: 5.34081  Sterimol/L: 21.9093 
 
 Surface and Volume Properties
  Accessible surface: 617.123  Positive charged surface: 471.557  Negative charged surface: 145.566  Volume: 306.25
  Hydrophobic surface: 492.831  Hydrophilic surface: 124.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.