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PUBCHEM-ZINC03689867

 MMsINC code: MMs03043299
Type: Neutral
Formula: C22H29N3O
SMILES:   O(C)c1cc(c2[nH]c(-c3ccc(N(C)C)cc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C22H29N3O/c1-15-13-18(26-4)14-20-19(7-5-6-12-23)22(24-21(15)20)16-8-10-17(11-9-16)25(2)3/h8-11,13-14,24H,5-7,12,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.33815  SlogP: 4.49929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700371  Sterimol/B1: 2.04357  Sterimol/B2: 2.67792  Sterimol/B3: 4.2934
  Sterimol/B4: 11.375  Sterimol/L: 17.8812 
 
 Surface and Volume Properties
  Accessible surface: 675.654  Positive charged surface: 531.223  Negative charged surface: 140.666  Volume: 370.625
  Hydrophobic surface: 581.725  Hydrophilic surface: 93.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03043300
PUBCHEM-ZINC03689867