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IBS-ZINC02202076

 MMsINC code: MMs01800963
Type: Tautomer
Formula: C30H30N2
SMILES:   n1c2c(n(Cc3c4c(ccc3)cccc4)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C30H30N2/c1-21(2)19-23-15-17-24(18-16-23)22(3)30-31-28-13-6-7-14-29(28)32(30)20-26-11-8-10-25-9-4-5-12-27(25)26/h4-18,21-22H,19-20H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.584 g/mol  logS: -9.20047  SlogP: 7.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848787  Sterimol/B1: 3.44059  Sterimol/B2: 4.61395  Sterimol/B3: 5.26419
  Sterimol/B4: 6.9435  Sterimol/L: 19.2984 
 
 Surface and Volume Properties
  Accessible surface: 722.648  Positive charged surface: 427.703  Negative charged surface: 283.271  Volume: 442.875
  Hydrophobic surface: 647.042  Hydrophilic surface: 75.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01800962
IBS-ZINC02202076