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PUBCHEM-ZINC00202114

 MMsINC code: MMs02638935
Type: Neutral
Formula: C22H29N3
SMILES:   n1(c2c(cc(cc2)CN(C)C2CCN(CC2)C)c2c1cccc2)CC
InChI:   InChI=1/C22H29N3/c1-4-25-21-8-6-5-7-19(21)20-15-17(9-10-22(20)25)16-24(3)18-11-13-23(2)14-12-18/h5-10,15,18H,4,11-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -4.0644  SlogP: 4.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482336  Sterimol/B1: 2.30558  Sterimol/B2: 2.34855  Sterimol/B3: 4.57901
  Sterimol/B4: 8.26615  Sterimol/L: 18.1066 
 
 Surface and Volume Properties
  Accessible surface: 620.639  Positive charged surface: 463.626  Negative charged surface: 147.141  Volume: 360.625
  Hydrophobic surface: 589.089  Hydrophilic surface: 31.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02638936
PUBCHEM-ZINC00202114