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CHEMDIV-ZINC04970991

 MMsINC code: MMs00976045
Type: Neutral
Formula: C24H25N3O2
SMILES:   O1CC(N=C1c1n(ccc1)CC(=O)Nc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C24H25N3O2/c1-17(2)18-10-12-20(13-11-18)25-23(28)15-27-14-6-9-22(27)24-26-21(16-29-24)19-7-4-3-5-8-19/h3-14,17,21H,15-16H2,1-2H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.76906  SlogP: 5.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106001  Sterimol/B1: 4.09877  Sterimol/B2: 4.17253  Sterimol/B3: 5.57228
  Sterimol/B4: 7.69249  Sterimol/L: 16.8244 
 
 Surface and Volume Properties
  Accessible surface: 702.856  Positive charged surface: 442.751  Negative charged surface: 260.105  Volume: 390.75
  Hydrophobic surface: 597.924  Hydrophilic surface: 104.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.