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NCID-ZINC01638951

 MMsINC code: MMs02281297
Type: Neutral
Formula: C21H26N2OS
SMILES:   s1cc(cc1)C(C(=O)NC1C2CCN(C1)CC2)c1ccccc1CC
InChI:   InChI=1/C21H26N2OS/c1-2-15-5-3-4-6-18(15)20(17-9-12-25-14-17)21(24)22-19-13-23-10-7-16(19)8-11-23/h3-6,9,12,14,16,19-20H,2,7-8,10-11,13H2,1H3,(H,22,24)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=111.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.55327  SlogP: 3.65277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196242  Sterimol/B1: 2.46005  Sterimol/B2: 5.01278  Sterimol/B3: 5.58109
  Sterimol/B4: 7.35137  Sterimol/L: 14.6195 
 
 Surface and Volume Properties
  Accessible surface: 595.147  Positive charged surface: 379.633  Negative charged surface: 215.514  Volume: 352.5
  Hydrophobic surface: 554.146  Hydrophilic surface: 41.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02281298
NCID-ZINC01638951