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PUBCHEM-ZINC04382761

 MMsINC code: MMs03118236
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O/c1-18-13-14-29-24(17-27-25(29)15-18)23(22-12-8-7-9-19(22)2)16-26(30)28-20(3)21-10-5-4-6-11-21/h4-15,17,20,23H,16H2,1-3H3,(H,28,30)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.40005  SlogP: 5.57402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128514  Sterimol/B1: 2.20516  Sterimol/B2: 4.17929  Sterimol/B3: 4.22061
  Sterimol/B4: 10.0009  Sterimol/L: 18.7348 
 
 Surface and Volume Properties
  Accessible surface: 702.878  Positive charged surface: 423.038  Negative charged surface: 279.84  Volume: 406.5
  Hydrophobic surface: 647.71  Hydrophilic surface: 55.168
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.