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ASINEX-ZINC02734986

 MMsINC code: MMs00277065
Type: Neutral
Formula: C27H31N3S
SMILES:   S(C)c1ccc(cc1)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H31N3S/c1-3-30-26-7-5-4-6-24(26)25-18-22(10-13-27(25)30)20-29-16-14-28(15-17-29)19-21-8-11-23(31-2)12-9-21/h4-13,18H,3,14-17,19-20H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.632 g/mol  logS: -6.45016  SlogP: 6.6533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101437  Sterimol/B1: 2.18912  Sterimol/B2: 6.67509  Sterimol/B3: 6.76031
  Sterimol/B4: 6.94533  Sterimol/L: 17.3477 
 
 Surface and Volume Properties
  Accessible surface: 749.693  Positive charged surface: 483.068  Negative charged surface: 257.312  Volume: 441.75
  Hydrophobic surface: 670.589  Hydrophilic surface: 79.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00277066
ASINEX-ZINC02734986