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ANALYTICONDISCOVERY-ZINC08297503

 MMsINC code: MMs00039845
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC(C)C)C2)=CC=C1C1CCCCC1
InChI:   InChI=1/C21H31N3O2/c1-14(2)22-21(26)23-11-15-10-17(13-23)19-9-8-18(20(25)24(19)12-15)16-6-4-3-5-7-16/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,26)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=37.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -4.26864  SlogP: 3.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171903  Sterimol/B1: 2.47544  Sterimol/B2: 3.22977  Sterimol/B3: 5.30873
  Sterimol/B4: 9.43598  Sterimol/L: 13.7088 
 
 Surface and Volume Properties
  Accessible surface: 581.845  Positive charged surface: 451.728  Negative charged surface: 130.117  Volume: 358.75
  Hydrophobic surface: 502.598  Hydrophilic surface: 79.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.