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CHEMBLOCK-ZINC01433807

 MMsINC code: MMs00524849
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O
InChI:   InChI=1/C27H21NO3/c1-15-11-12-21(16(2)13-15)28-25(30)23-22-17-7-3-5-9-19(17)27(14-29,24(23)26(28)31)20-10-6-4-8-18(20)22/h3-14,22-24H,1-2H3/t22-,23-,24+,27+/m1/s1

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Potential Energy
Epot(MMFF94)=136.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.72425  SlogP: 4.05314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151105  Sterimol/B1: 4.2617  Sterimol/B2: 4.98816  Sterimol/B3: 5.23618
  Sterimol/B4: 5.50939  Sterimol/L: 16.7714 
 
 Surface and Volume Properties
  Accessible surface: 612.621  Positive charged surface: 338.092  Negative charged surface: 274.529  Volume: 384.75
  Hydrophobic surface: 537.068  Hydrophilic surface: 75.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.