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NCID-ZINC06010040

 MMsINC code: MMs02516757
Type: Neutral
Formula: C28H29N3O2
SMILES:   O(C)c1ccc(cc1)C1N(N=C\2C1CN(C/C/2=C/c1ccc(OC)cc1)C)c1ccccc1
InChI:   InChI=1/C28H29N3O2/c1-30-18-22(17-20-9-13-24(32-2)14-10-20)27-26(19-30)28(21-11-15-25(33-3)16-12-21)31(29-27)23-7-5-4-6-8-23/h4-17,26,28H,18-19H2,1-3H3/b22-17+/t26-,28+/m1/s1

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Potential Energy
Epot(MMFF94)=174.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -5.71741  SlogP: 5.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636429  Sterimol/B1: 2.3168  Sterimol/B2: 2.90457  Sterimol/B3: 4.91924
  Sterimol/B4: 10.3777  Sterimol/L: 20.9618 
 
 Surface and Volume Properties
  Accessible surface: 743.817  Positive charged surface: 532.721  Negative charged surface: 211.096  Volume: 442.125
  Hydrophobic surface: 707.551  Hydrophilic surface: 36.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02516758
NCID-ZINC06010040