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CHEMDIV-ZINC03041105

 MMsINC code: MMs00907051
Type: Neutral
Formula: C23H33N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CCCC(C)C1C)CC
InChI:   InChI=1/C23H33N3OS/c1-4-17-8-9-20-21(14-17)28-23(25-20)26-12-10-18(11-13-26)22(27)24-19-7-5-6-15(2)16(19)3/h8-9,14-16,18-19H,4-7,10-13H2,1-3H3,(H,24,27)/t15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=92.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.603 g/mol  logS: -6.25784  SlogP: 5.01597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237157  Sterimol/B1: 2.64458  Sterimol/B2: 3.85577  Sterimol/B3: 4.06848
  Sterimol/B4: 4.95493  Sterimol/L: 22.5871 
 
 Surface and Volume Properties
  Accessible surface: 702.891  Positive charged surface: 492.402  Negative charged surface: 210.488  Volume: 405.125
  Hydrophobic surface: 581.753  Hydrophilic surface: 121.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.