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CHEMDIV-ZINC02468686

 MMsINC code: MMs00878916
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25N3O2/c1-14(2)24-22(27)20-16-10-5-6-11-17(16)23(28)26(4)21(20)18-13-25(3)19-12-8-7-9-15(18)19/h5-14,20-21H,1-4H3,(H,24,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.26225  SlogP: 4.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233841  Sterimol/B1: 3.57705  Sterimol/B2: 4.88943  Sterimol/B3: 5.61765
  Sterimol/B4: 8.71275  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 638.643  Positive charged surface: 427.088  Negative charged surface: 207.631  Volume: 374.75
  Hydrophobic surface: 549.406  Hydrophilic surface: 89.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.