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PUBCHEM-ZINC03738374

 MMsINC code: MMs03065333
Type: Neutral
Formula: C22H27N3O
SMILES:   O(CCN(C)C)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C22H27N3O/c1-15-7-8-20-19(13-15)18-9-10-23-21(22(18)24-20)16-5-4-6-17(14-16)26-12-11-25(2)3/h4-8,13-14,21,23-24H,9-12H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.94216  SlogP: 3.74729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652972  Sterimol/B1: 2.8621  Sterimol/B2: 4.2909  Sterimol/B3: 4.35541
  Sterimol/B4: 8.57728  Sterimol/L: 17.9552 
 
 Surface and Volume Properties
  Accessible surface: 665.87  Positive charged surface: 505.71  Negative charged surface: 154.253  Volume: 365
  Hydrophobic surface: 621.229  Hydrophilic surface: 44.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065334
PUBCHEM-ZINC03738374