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PUBCHEM-ZINC03783213

 MMsINC code: MMs03075994
Type: Neutral
Formula: C18H31N3O4
SMILES:   O=C1N(CCCC1CCC1CCNCC1)CC(=O)NC(CC(O)=O)C
InChI:   InChI=1/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=39.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.463 g/mol  logS: -1.45616  SlogP: 0.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507111  Sterimol/B1: 3.21986  Sterimol/B2: 4.50789  Sterimol/B3: 4.61046
  Sterimol/B4: 7.02743  Sterimol/L: 18.3268 
 
 Surface and Volume Properties
  Accessible surface: 643.81  Positive charged surface: 509.59  Negative charged surface: 134.22  Volume: 351.125
  Hydrophobic surface: 448.053  Hydrophilic surface: 195.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.