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ASINEX-ZINC04356358

 MMsINC code: MMs00327116
Type: Neutral
Formula: C21H36N4O2
SMILES:   O=C(N1CC2N(CCC2)CC1)C1(NC(=O)NC2CCCCC2)CCCCC1
InChI:   InChI=1/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -3.2123  SlogP: 2.6278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123415  Sterimol/B1: 3.01138  Sterimol/B2: 3.85149  Sterimol/B3: 4.20635
  Sterimol/B4: 9.27313  Sterimol/L: 16.1596 
 
 Surface and Volume Properties
  Accessible surface: 641.351  Positive charged surface: 524.511  Negative charged surface: 116.84  Volume: 382.875
  Hydrophobic surface: 590.208  Hydrophilic surface: 51.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00327117
ASINEX-ZINC04356358