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PUBCHEM-ZINC02674802

 MMsINC code: MMs02909089
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25N3O2/c26-20(17-27-21-9-8-18-5-1-2-6-19(18)15-21)16-24-11-13-25(14-12-24)22-7-3-4-10-23-22/h1-10,15,20,26H,11-14,16-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -3.9322  SlogP: 2.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173481  Sterimol/B1: 3.0625  Sterimol/B2: 3.92301  Sterimol/B3: 4.12723
  Sterimol/B4: 4.42509  Sterimol/L: 22.5449 
 
 Surface and Volume Properties
  Accessible surface: 662.941  Positive charged surface: 456.645  Negative charged surface: 196.032  Volume: 363.375
  Hydrophobic surface: 591.746  Hydrophilic surface: 71.195
 
 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


MMs02909090
PUBCHEM-ZINC02674802