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ENAMINE-ZINC04123476

 MMsINC code: MMs01531360
Type: Neutral
Formula: C20H24N3+
SMILES:   [NH+]1(CCCCC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C20H23N3/c1-15-19(16-9-3-4-10-17(16)22-15)20(18-11-5-6-12-21-18)23-13-7-2-8-14-23/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.25206  SlogP: 3.12502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461241  Sterimol/B1: 2.03124  Sterimol/B2: 3.62597  Sterimol/B3: 7.96378
  Sterimol/B4: 8.48688  Sterimol/L: 12.5845 
 
 Surface and Volume Properties
  Accessible surface: 554.112  Positive charged surface: 389.32  Negative charged surface: 164.044  Volume: 327.125
  Hydrophobic surface: 519.692  Hydrophilic surface: 34.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01531361
ENAMINE-ZINC04123476