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CHEMBLOCK-ZINC01215123

 MMsINC code: MMs00517614
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(c2cccc(C)c2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C27H23NO2/c1-15-9-8-14-21(16(15)2)28-25(29)23-22-17-10-4-6-12-19(17)27(3,24(23)26(28)30)20-13-7-5-11-18(20)22/h4-14,22-24H,1-3H3/t22-,23-,24+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.33236  SlogP: 4.87414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167531  Sterimol/B1: 2.98363  Sterimol/B2: 4.33652  Sterimol/B3: 4.5455
  Sterimol/B4: 7.17321  Sterimol/L: 16.2994 
 
 Surface and Volume Properties
  Accessible surface: 603.982  Positive charged surface: 337.474  Negative charged surface: 266.509  Volume: 384.125
  Hydrophobic surface: 547.388  Hydrophilic surface: 56.594
 
 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.