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ANALYTICONDISCOVERY-ZINC04260398

 MMsINC code: MMs00034484
Type: Neutral
Formula: C28H31N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C(=O)C)C2)=CC=C1c1cc2c(cc1)cccc
2
InChI:   InChI=1/C28H31N3O2/c1-19(32)29-12-10-25(11-13-29)30-16-20-14-24(18-30)27-9-8-26(28(33)31(27)17-20)23-7-6-21-4-2-3-5-22(21)15-23/h2-9,15,20,24-25H,10-14,16-18H2,1H3/t20-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=111.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.575 g/mol  logS: -5.39499  SlogP: 3.9119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121913  Sterimol/B1: 2.50236  Sterimol/B2: 2.77998  Sterimol/B3: 5.45384
  Sterimol/B4: 11.356  Sterimol/L: 16.3939 
 
 Surface and Volume Properties
  Accessible surface: 701.648  Positive charged surface: 474.577  Negative charged surface: 217.399  Volume: 435.875
  Hydrophobic surface: 641.347  Hydrophilic surface: 60.301
 
 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


MMs00034485
ANALYTICONDISCOVERY-ZINC04260398