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ASINEX-ZINC00249857

 MMsINC code: MMs00099383
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(CC(NC(=O)C1CCN(CC1)Cc1ccc(cc1)CC)C)C
InChI:   InChI=1/C19H30N2O2/c1-4-16-5-7-17(8-6-16)13-21-11-9-18(10-12-21)19(22)20-15(2)14-23-3/h5-8,15,18H,4,9-14H2,1-3H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -3.19675  SlogP: 2.87847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702728  Sterimol/B1: 3.30945  Sterimol/B2: 3.81377  Sterimol/B3: 4.03214
  Sterimol/B4: 7.38847  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 641.998  Positive charged surface: 505.51  Negative charged surface: 136.487  Volume: 341.875
  Hydrophobic surface: 560.411  Hydrophilic surface: 81.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00099384
ASINEX-ZINC00249857