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PUBCHEM-ZINC06270008

 MMsINC code: MMs03650642
Type: Neutral
Formula: C21H21N3
SMILES:   [nH]1c2c(cccc2)c(CCCCN)c1-c1cc2c(nc1)cccc2
InChI:   InChI=1/C21H21N3/c22-12-6-5-9-18-17-8-2-4-11-20(17)24-21(18)16-13-15-7-1-3-10-19(15)23-14-16/h1-4,7-8,10-11,13-14,24H,5-6,9,12,22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.42 g/mol  logS: -4.78843  SlogP: 4.66447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112764  Sterimol/B1: 2.69378  Sterimol/B2: 4.07818  Sterimol/B3: 5.12895
  Sterimol/B4: 8.48905  Sterimol/L: 15.9753 
 
 Surface and Volume Properties
  Accessible surface: 591.096  Positive charged surface: 386.706  Negative charged surface: 196.022  Volume: 326
  Hydrophobic surface: 479.717  Hydrophilic surface: 111.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03650643
PUBCHEM-ZINC06270008