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PUBCHEM-ZINC05735123

 MMsINC code: MMs03365177
Type: Neutral
Formula: C22H35N3
SMILES:   N1(CC2N(C(CCC2)C1)CC(N1CCCCC1)C)Cc1ccccc1
InChI:   InChI=1/C22H35N3/c1-19(24-13-6-3-7-14-24)15-25-21-11-8-12-22(25)18-23(17-21)16-20-9-4-2-5-10-20/h2,4-5,9-10,19,21-22H,3,6-8,11-18H2,1H3/t19-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.543 g/mol  logS: -3.03646  SlogP: 3.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14464  Sterimol/B1: 2.10499  Sterimol/B2: 3.18582  Sterimol/B3: 6.05857
  Sterimol/B4: 6.26582  Sterimol/L: 16.2495 
 
 Surface and Volume Properties
  Accessible surface: 609.773  Positive charged surface: 467.044  Negative charged surface: 142.729  Volume: 371.625
  Hydrophobic surface: 585.384  Hydrophilic surface: 24.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03365178
PUBCHEM-ZINC05735123