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CHEMDIV-ZINC06752905

 MMsINC code: MMs01016088
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCO)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H25N3O3/c1-14(2)15-8-10-16(11-9-15)22-19-20(17-6-3-4-7-18(17)28)24-25-21(19)23(29)26(22)12-5-13-27/h3-4,6-11,14,22,27-28H,5,12-13H2,1-2H3,(H,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=110.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.4411  SlogP: 3.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1682  Sterimol/B1: 2.39783  Sterimol/B2: 2.49692  Sterimol/B3: 5.4977
  Sterimol/B4: 10.3779  Sterimol/L: 15.6214 
 
 Surface and Volume Properties
  Accessible surface: 640.155  Positive charged surface: 435.807  Negative charged surface: 204.348  Volume: 380.25
  Hydrophobic surface: 411.99  Hydrophilic surface: 228.165
 
 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.