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SIAL-ZINC04541734

 MMsINC code: MMs03919537
Type: Neutral
Formula: C21H23N3
SMILES:   n1c2c(cccc2)c(NCCN2CCCC2)cc1-c1ccccc1
InChI:   InChI=1/C21H23N3/c1-2-8-17(9-3-1)20-16-21(18-10-4-5-11-19(18)23-20)22-12-15-24-13-6-7-14-24/h1-5,8-11,16H,6-7,12-15H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -4.61533  SlogP: 4.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251287  Sterimol/B1: 2.50384  Sterimol/B2: 3.23358  Sterimol/B3: 3.26206
  Sterimol/B4: 11.4493  Sterimol/L: 15.8765 
 
 Surface and Volume Properties
  Accessible surface: 613.667  Positive charged surface: 394.977  Negative charged surface: 207.619  Volume: 332.625
  Hydrophobic surface: 579.403  Hydrophilic surface: 34.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03919538
SIAL-ZINC04541734