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PUBCHEM-ZINC00075310

 MMsINC code: MMs02631731
Type: Neutral
Formula: C20H23N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCCCC2)c2cccnc2)c1C
InChI:   InChI=1/C20H23N3/c1-15-19(17-9-3-4-10-18(17)22-15)20(16-8-7-11-21-14-16)23-12-5-2-6-13-23/h3-4,7-11,14,20,22H,2,5-6,12-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.12353  SlogP: 4.54212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285281  Sterimol/B1: 2.235  Sterimol/B2: 4.76045  Sterimol/B3: 6.63249
  Sterimol/B4: 7.31392  Sterimol/L: 13.6867 
 
 Surface and Volume Properties
  Accessible surface: 531.982  Positive charged surface: 368.14  Negative charged surface: 161.106  Volume: 316.5
  Hydrophobic surface: 491.76  Hydrophilic surface: 40.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02631732
PUBCHEM-ZINC00075310