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ANALYTICONDISCOVERY-ZINC04237330

 MMsINC code: MMs00033268
Type: Neutral
Formula: C25H33N3O2
SMILES:   O1CCC(N2CC3CC(C2)CN2C3=CC=C(c3ccccc3CN(C)C)C2=O)CC1
InChI:   InChI=1/C25H33N3O2/c1-26(2)16-19-5-3-4-6-22(19)23-7-8-24-20-13-18(15-28(24)25(23)29)14-27(17-20)21-9-11-30-12-10-21/h3-8,18,20-21H,9-17H2,1-2H3/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=121.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -3.45726  SlogP: 3.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134596  Sterimol/B1: 2.50193  Sterimol/B2: 3.81644  Sterimol/B3: 4.49006
  Sterimol/B4: 8.59407  Sterimol/L: 16.2204 
 
 Surface and Volume Properties
  Accessible surface: 615.739  Positive charged surface: 489.467  Negative charged surface: 126.272  Volume: 412.125
  Hydrophobic surface: 577.605  Hydrophilic surface: 38.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00033269
ANALYTICONDISCOVERY-ZINC04237330