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CHEMBRIDGE-ZINC01170946

 MMsINC code: MMs00679161
Type: Neutral
Formula: C28H25NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(cccc3)C2(c2c1cccc2)C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C28H25NO2/c1-16-13-14-18(15-17(16)2)29-25(30)23-24(26(29)31)28(4)21-11-7-5-9-19(21)27(23,3)20-10-6-8-12-22(20)28/h5-15,23-24H,1-4H3/t23-,24-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -7.16103  SlogP: 5.04824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187254  Sterimol/B1: 4.11458  Sterimol/B2: 4.93277  Sterimol/B3: 5.51558
  Sterimol/B4: 6.13175  Sterimol/L: 15.9725 
 
 Surface and Volume Properties
  Accessible surface: 634.452  Positive charged surface: 358.858  Negative charged surface: 275.594  Volume: 398
  Hydrophobic surface: 564.236  Hydrophilic surface: 70.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.