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CHEMDIV-ZINC03626050

 MMsINC code: MMs00911926
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1NC(CC1)C(=O)NC1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H29N3O3/c22-15-10-9-14(20-15)16(23)21-18(11-5-2-6-12-18)17(24)19-13-7-3-1-4-8-13/h13-14H,1-12H2,(H,19,24)(H,20,22)(H,21,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.28306  SlogP: 1.533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167323  Sterimol/B1: 3.46466  Sterimol/B2: 3.52405  Sterimol/B3: 3.8154
  Sterimol/B4: 8.02974  Sterimol/L: 14.5444 
 
 Surface and Volume Properties
  Accessible surface: 574.406  Positive charged surface: 420.574  Negative charged surface: 153.832  Volume: 331.875
  Hydrophobic surface: 458.198  Hydrophilic surface: 116.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.