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CHEMDIV-ZINC04669106

 MMsINC code: MMs00940746
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H25N3O/c1-15-6-5-9-20(16(15)2)26-23(27)19-14-22(17-10-12-24-13-11-17)25-21-8-4-3-7-18(19)21/h3-4,7-8,10-16,20H,5-6,9H2,1-2H3,(H,26,27)/t15-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.44472  SlogP: 4.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998437  Sterimol/B1: 4.05612  Sterimol/B2: 4.82222  Sterimol/B3: 5.14787
  Sterimol/B4: 8.33128  Sterimol/L: 14.3774 
 
 Surface and Volume Properties
  Accessible surface: 626.221  Positive charged surface: 410.763  Negative charged surface: 204.319  Volume: 364.5
  Hydrophobic surface: 533.475  Hydrophilic surface: 92.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.