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CHEMDIV-ZINC06806292

 MMsINC code: MMs01033610
Type: Neutral
Formula: C21H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C21H30N4OS/c1-16-7-13-25(14-8-16)21-23-18-6-5-17(15-19(18)27-21)20(26)22-9-4-12-24-10-2-3-11-24/h5-6,15-16H,2-4,7-14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=80.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -4.66668  SlogP: 3.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149231  Sterimol/B1: 3.03776  Sterimol/B2: 3.39628  Sterimol/B3: 3.49189
  Sterimol/B4: 5.32945  Sterimol/L: 24.0429 
 
 Surface and Volume Properties
  Accessible surface: 707.559  Positive charged surface: 525.357  Negative charged surface: 182.202  Volume: 386.375
  Hydrophobic surface: 606.696  Hydrophilic surface: 100.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01033611
CHEMDIV-ZINC06806292