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COMGENEX-ZINC06676595

 MMsINC code: MMs01178971
Type: Neutral
Formula: C25H30N3O3+
SMILES:   O1c2cc(ccc2OC1)CCC(=O)N(Cc1[nH+]ccn1C)C(CCc1ccccc1)C
InChI:   InChI=1/C25H29N3O3/c1-19(8-9-20-6-4-3-5-7-20)28(17-24-26-14-15-27(24)2)25(29)13-11-21-10-12-22-23(16-21)31-18-30-22/h3-7,10,12,14-16,19H,8-9,11,13,17-18H2,1-2H3/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -3.75542  SlogP: 4.17614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135346  Sterimol/B1: 2.80349  Sterimol/B2: 4.61305  Sterimol/B3: 6.0706
  Sterimol/B4: 8.16339  Sterimol/L: 17.5167 
 
 Surface and Volume Properties
  Accessible surface: 729.041  Positive charged surface: 513.219  Negative charged surface: 215.822  Volume: 430.375
  Hydrophobic surface: 548.581  Hydrophilic surface: 180.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01178972
COMGENEX-ZINC06676595