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PUBCHEM-ZINC00705163

 MMsINC code: MMs02731620
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(cccc3)C2(c2c1cccc2)C)C)c1ccc(cc1)C
InChI:   InChI=1/C27H23NO2/c1-16-12-14-17(15-13-16)28-24(29)22-23(25(28)30)27(3)20-10-6-4-8-18(20)26(22,2)19-9-5-7-11-21(19)27/h4-15,22-23H,1-3H3/t22-,23+,26-,27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.68711  SlogP: 4.73982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186094  Sterimol/B1: 3.93948  Sterimol/B2: 4.74539  Sterimol/B3: 4.87256
  Sterimol/B4: 5.84739  Sterimol/L: 16.7737 
 
 Surface and Volume Properties
  Accessible surface: 594.214  Positive charged surface: 342.206  Negative charged surface: 252.008  Volume: 383.625
  Hydrophobic surface: 521.797  Hydrophilic surface: 72.417
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.