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IBS-ZINC02274379

 MMsINC code: MMs01821248
Type: Neutral
Formula: C27H23NO
SMILES:   O1C23N(C4=C(CC2CCc2c3cccc2)CCc2c4cccc2)c2c1cccc2
InChI:   InChI=1/C27H23NO/c1-3-9-22-18(7-1)13-14-20-17-21-16-15-19-8-2-4-10-23(19)27(21)28(26(20)22)24-11-5-6-12-25(24)29-27/h1-12,21H,13-17H2/t21-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=127.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.487 g/mol  logS: -6.86965  SlogP: 6.37344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359339  Sterimol/B1: 4.21623  Sterimol/B2: 4.36961  Sterimol/B3: 5.38244
  Sterimol/B4: 8.25332  Sterimol/L: 13.4524 
 
 Surface and Volume Properties
  Accessible surface: 591.674  Positive charged surface: 372.955  Negative charged surface: 218.719  Volume: 374.375
  Hydrophobic surface: 584.867  Hydrophilic surface: 6.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.