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PUBCHEM-ZINC03739813

 MMsINC code: MMs03066041
Type: Neutral
Formula: C21H27N3
SMILES:   [nH]1c2c(cccc2C)c(CCCCN)c1-c1cc(N(C)C)ccc1
InChI:   InChI=1/C21H27N3/c1-15-8-6-12-18-19(11-4-5-13-22)21(23-20(15)18)16-9-7-10-17(14-16)24(2)3/h6-10,12,14,23H,4-5,11,13,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.28777  SlogP: 4.49069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142926  Sterimol/B1: 2.03309  Sterimol/B2: 3.62823  Sterimol/B3: 4.9226
  Sterimol/B4: 12.4856  Sterimol/L: 15.1796 
 
 Surface and Volume Properties
  Accessible surface: 632.585  Positive charged surface: 466.554  Negative charged surface: 161.156  Volume: 348.875
  Hydrophobic surface: 549.179  Hydrophilic surface: 83.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03066042
PUBCHEM-ZINC03739813