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CHEMDIV-ZINC06753208

 MMsINC code: MMs01016376
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H25N3O3/c1-13(2)15-5-7-16(8-6-15)22-19-20(17-12-14(3)4-9-18(17)28)24-25-21(19)23(29)26(22)10-11-27/h4-9,12-13,22,27-28H,10-11H2,1-3H3,(H,24,25)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=117.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.71325  SlogP: 3.84712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264443  Sterimol/B1: 2.13883  Sterimol/B2: 4.82292  Sterimol/B3: 7.11677
  Sterimol/B4: 8.36477  Sterimol/L: 12.8445 
 
 Surface and Volume Properties
  Accessible surface: 624.388  Positive charged surface: 430.476  Negative charged surface: 193.912  Volume: 380.5
  Hydrophobic surface: 427.242  Hydrophilic surface: 197.146
 
 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.