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PUBCHEM-ZINC05141615

 MMsINC code: MMs03213256
Type: Neutral
Formula: C21H28N2
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2)C1CCCC1
InChI:   InChI=1/C21H28N2/c1-14-10-18-17-8-5-9-19-21(17)15(11-20(18)22(2)12-14)13-23(19)16-6-3-4-7-16/h5,8-9,13-14,16,18,20H,3-4,6-7,10-12H2,1-2H3/t14-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.27021  SlogP: 4.83177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572138  Sterimol/B1: 3.15758  Sterimol/B2: 3.85992  Sterimol/B3: 5.28993
  Sterimol/B4: 5.93716  Sterimol/L: 16.0563 
 
 Surface and Volume Properties
  Accessible surface: 557.28  Positive charged surface: 424.653  Negative charged surface: 128.556  Volume: 331.125
  Hydrophobic surface: 527.683  Hydrophilic surface: 29.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules


MMs03213257
PUBCHEM-ZINC05141615