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CHEMBLOCK-ZINC03086888

 MMsINC code: MMs00535809
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C(NCC(=O)N\N=C\c1cc2c(cc1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c31-25(30-29-18-20-15-16-21-9-7-8-14-24(21)17-20)19-28-27(32)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-18,26H,19H2,(H,28,32)(H,30,31)/b29-18+

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Potential Energy
Epot(MMFF94)=148.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.29253  SlogP: 4.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341207  Sterimol/B1: 2.42602  Sterimol/B2: 3.25177  Sterimol/B3: 5.42226
  Sterimol/B4: 7.72369  Sterimol/L: 23.0046 
 
 Surface and Volume Properties
  Accessible surface: 764.068  Positive charged surface: 428.939  Negative charged surface: 323.199  Volume: 418.25
  Hydrophobic surface: 645.81  Hydrophilic surface: 118.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00535810
CHEMBLOCK-ZINC03086888