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ENAMINE-ZINC05173849

 MMsINC code: MMs01595042
Type: Neutral
Formula: C25H31N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\c1cc2c(N(C)C(C)C2(C)C)cc1)C
InChI:   InChI=1/C25H31N2/c1-17-24(2,3)20-16-18(12-14-22(20)26(17)6)13-15-23-25(4,5)19-10-8-9-11-21(19)27(23)7/h8-17H,1-7H3/q+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.537 g/mol  logS: -5.4133  SlogP: 5.5219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562305  Sterimol/B1: 2.03245  Sterimol/B2: 4.30197  Sterimol/B3: 4.74912
  Sterimol/B4: 5.54196  Sterimol/L: 17.9959 
 
 Surface and Volume Properties
  Accessible surface: 649.637  Positive charged surface: 441.644  Negative charged surface: 207.993  Volume: 392
  Hydrophobic surface: 554.145  Hydrophilic surface: 95.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.