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ASINEX-ZINC00275525

 MMsINC code: MMs00105850
Type: Neutral
Formula: C19H28N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(O)c1nccn1C)C(C)(C)C
InChI:   InChI=1/C19H28N2O2/c1-18(2,3)13-10-12(11-14(16(13)23)19(4,5)6)15(22)17-20-8-9-21(17)7/h8-11,15,22-23H,1-7H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=108.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -4.30416  SlogP: 4.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179688  Sterimol/B1: 2.5113  Sterimol/B2: 3.92445  Sterimol/B3: 3.95187
  Sterimol/B4: 9.49906  Sterimol/L: 12.6513 
 
 Surface and Volume Properties
  Accessible surface: 570.902  Positive charged surface: 402.292  Negative charged surface: 168.61  Volume: 332.75
  Hydrophobic surface: 390.774  Hydrophilic surface: 180.128
 
 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: no related molecules available.