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ANALYTICONDISCOVERY-ZINC05439940

 MMsINC code: MMs00038364
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C(=O)C)C2)=C(C=C1)\C=C\C
InChI:   InChI=1/C21H29N3O2/c1-3-4-17-5-6-20(26)24-13-16-11-18(21(17)24)14-23(12-16)19-7-9-22(10-8-19)15(2)25/h3-6,16,18-19H,7-14H2,1-2H3/b4-3+/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=93.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -2.88929  SlogP: 2.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210129  Sterimol/B1: 2.33908  Sterimol/B2: 3.31993  Sterimol/B3: 5.85063
  Sterimol/B4: 9.6849  Sterimol/L: 13.9395 
 
 Surface and Volume Properties
  Accessible surface: 594.918  Positive charged surface: 416.161  Negative charged surface: 175.488  Volume: 359.25
  Hydrophobic surface: 502.539  Hydrophilic surface: 92.379
 
 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


MMs00038365
ANALYTICONDISCOVERY-ZINC05439940