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ASINEX-ZINC04984457

 MMsINC code: MMs00422194
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C1NCC2N(C(C1)CCC2)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C22H31N3O2/c26-21-14-19-7-4-8-20(15-23-21)25(19)16-22(27)24-11-9-18(10-12-24)13-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2,(H,23,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.28402  SlogP: 2.21067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630515  Sterimol/B1: 2.75129  Sterimol/B2: 3.24386  Sterimol/B3: 4.39809
  Sterimol/B4: 6.84024  Sterimol/L: 18.0479 
 
 Surface and Volume Properties
  Accessible surface: 625.732  Positive charged surface: 449.107  Negative charged surface: 176.625  Volume: 367
  Hydrophobic surface: 543.533  Hydrophilic surface: 82.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00422195
ASINEX-ZINC04984457