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PUBCHEM-ZINC06192325

 MMsINC code: MMs03592297
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C\C=C/C(=O)N3CCCCCC3)C2)=CC=C1
InChI:   InChI=1/C21H29N3O2/c25-20(23-11-3-1-2-4-12-23)9-6-10-22-14-17-13-18(16-22)19-7-5-8-21(26)24(19)15-17/h5-9,17-18H,1-4,10-16H2/b9-6-/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=96.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.64162  SlogP: 2.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179964  Sterimol/B1: 2.50958  Sterimol/B2: 3.41179  Sterimol/B3: 4.93767
  Sterimol/B4: 7.66725  Sterimol/L: 14.2615 
 
 Surface and Volume Properties
  Accessible surface: 597.935  Positive charged surface: 450.423  Negative charged surface: 147.512  Volume: 357
  Hydrophobic surface: 532.074  Hydrophilic surface: 65.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03592298
PUBCHEM-ZINC06192325