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ENAMINE-ZINC05071712

 MMsINC code: MMs01583002
Type: Neutral
Formula: C25H24N3+
SMILES:   [nH+]1c2c(n(c1CC1(c3c(N(C)C1=C)cccc3)C)-c1ccccc1)cccc2
InChI:   InChI=1/C25H23N3/c1-18-25(2,20-13-7-9-15-22(20)27(18)3)17-24-26-21-14-8-10-16-23(21)28(24)19-11-5-4-6-12-19/h4-16H,1,17H2,2-3H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.488 g/mol  logS: -5.90864  SlogP: 4.90847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190506  Sterimol/B1: 2.25406  Sterimol/B2: 3.61831  Sterimol/B3: 5.26415
  Sterimol/B4: 9.42626  Sterimol/L: 15.7409 
 
 Surface and Volume Properties
  Accessible surface: 610.295  Positive charged surface: 386.509  Negative charged surface: 223.786  Volume: 384.5
  Hydrophobic surface: 555.34  Hydrophilic surface: 54.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs01583003
ENAMINE-ZINC05071712