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PUBCHEM-ZINC03609117

 MMsINC code: MMs03021180
Type: Neutral
Formula: C22H27N3O
SMILES:   o1c(c(nc1CNCCN(CC)CC)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H27N3O/c1-3-25(4-2)16-15-23-17-20-24-21(18-11-7-5-8-12-18)22(26-20)19-13-9-6-10-14-19/h5-14,23H,3-4,15-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -5.1144  SlogP: 4.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587054  Sterimol/B1: 2.3436  Sterimol/B2: 3.92948  Sterimol/B3: 5.23808
  Sterimol/B4: 7.72104  Sterimol/L: 17.9643 
 
 Surface and Volume Properties
  Accessible surface: 684.605  Positive charged surface: 471.168  Negative charged surface: 213.437  Volume: 370.125
  Hydrophobic surface: 586.671  Hydrophilic surface: 97.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03021181
PUBCHEM-ZINC03609117