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ENAMINE-ZINC02674799

 MMsINC code: MMs01285120
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H31N3O2/c1-22(2,3)18-7-9-20(10-8-18)27-17-19(26)16-24-12-14-25(15-13-24)21-6-4-5-11-23-21/h4-11,19,26H,12-17H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -4.0739  SlogP: 2.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278023  Sterimol/B1: 2.66545  Sterimol/B2: 4.03334  Sterimol/B3: 4.2611
  Sterimol/B4: 4.5963  Sterimol/L: 22.585 
 
 Surface and Volume Properties
  Accessible surface: 695.935  Positive charged surface: 505.91  Negative charged surface: 190.025  Volume: 384.625
  Hydrophobic surface: 573.578  Hydrophilic surface: 122.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01285121
ENAMINE-ZINC02674799