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PUBCHEM-ZINC05032646

 MMsINC code: MMs03191118
Type: Neutral
Formula: C22H34N2
SMILES:   N12C(CCC1)C(N(CC2)Cc1cc(ccc1C)C)C1CCCCC1
InChI:   InChI=1/C22H34N2/c1-17-10-11-18(2)20(15-17)16-24-14-13-23-12-6-9-21(23)22(24)19-7-4-3-5-8-19/h10-11,15,19,21-22H,3-9,12-14,16H2,1-2H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.528 g/mol  logS: -4.97765  SlogP: 4.79874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228321  Sterimol/B1: 2.13051  Sterimol/B2: 4.00398  Sterimol/B3: 6.3004
  Sterimol/B4: 6.65584  Sterimol/L: 13.9576 
 
 Surface and Volume Properties
  Accessible surface: 578.429  Positive charged surface: 436.867  Negative charged surface: 141.562  Volume: 350
  Hydrophobic surface: 575.519  Hydrophilic surface: 2.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03191119
PUBCHEM-ZINC05032646