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PUBCHEM-ZINC00237265

 MMsINC code: MMs02643537
Type: Neutral
Formula: C21H27N3
SMILES:   n1(c2c(cc(cc2)CN2CCCN(CC2)C)c2c1cccc2)CC
InChI:   InChI=1/C21H27N3/c1-3-24-20-8-5-4-7-18(20)19-15-17(9-10-21(19)24)16-23-12-6-11-22(2)13-14-23/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -3.86263  SlogP: 4.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176788  Sterimol/B1: 2.36075  Sterimol/B2: 3.6712  Sterimol/B3: 5.86461
  Sterimol/B4: 8.26758  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 596.098  Positive charged surface: 440.78  Negative charged surface: 144.967  Volume: 342.5
  Hydrophobic surface: 566.374  Hydrophilic surface: 29.724
 
 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


MMs02643538
PUBCHEM-ZINC00237265