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CHEMDIV-ZINC06749280

 MMsINC code: MMs01011911
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1nc(n2c1CCCCC2)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-19-12-16-22(17-13-19)25-28-24(23-11-7-4-8-18-29(23)25)26(30)27-20(2)14-15-21-9-5-3-6-10-21/h3,5-6,9-10,12-13,16-17,20H,4,7-8,11,14-15,18H2,1-2H3,(H,27,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.64219  SlogP: 5.60236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765161  Sterimol/B1: 2.24339  Sterimol/B2: 3.92122  Sterimol/B3: 4.32715
  Sterimol/B4: 11.3042  Sterimol/L: 17.3121 
 
 Surface and Volume Properties
  Accessible surface: 744.955  Positive charged surface: 488.358  Negative charged surface: 256.597  Volume: 419.75
  Hydrophobic surface: 690.509  Hydrophilic surface: 54.446
 
 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.