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IBS-ZINC02208595

 MMsINC code: MMs01803349
Type: Neutral
Formula: C24H27N3O3
SMILES:   Oc1c(cc(cc1C)C)-c1[nH]nc2c1C(N(CCO)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H27N3O3/c1-13(2)16-5-7-17(8-6-16)22-19-20(18-12-14(3)11-15(4)23(18)29)25-26-21(19)24(30)27(22)9-10-28/h5-8,11-13,22,28-29H,9-10H2,1-4H3,(H,25,26)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=138.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.87372  SlogP: 4.15554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228572  Sterimol/B1: 2.5235  Sterimol/B2: 4.28065  Sterimol/B3: 6.55041
  Sterimol/B4: 9.02709  Sterimol/L: 13.444 
 
 Surface and Volume Properties
  Accessible surface: 650.433  Positive charged surface: 456.374  Negative charged surface: 194.059  Volume: 401.875
  Hydrophobic surface: 458.761  Hydrophilic surface: 191.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.