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ANALYTICONDISCOVERY-ZINC04237288

 MMsINC code: MMs00033185
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O1CCC([NH+]2CC3CC(CN4C3=CC=C(c3cc5c(cc3)cccc5)C4=O)C2)CC1
InChI:   InChI=1/C26H28N2O2/c29-26-24(21-6-5-19-3-1-2-4-20(19)14-21)7-8-25-22-13-18(16-28(25)26)15-27(17-22)23-9-11-30-12-10-23/h1-8,14,18,22-23H,9-13,15-17H2/p+1/t18-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=86.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -5.4393  SlogP: 2.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779334  Sterimol/B1: 3.85588  Sterimol/B2: 4.40653  Sterimol/B3: 4.52712
  Sterimol/B4: 6.64179  Sterimol/L: 19.234 
 
 Surface and Volume Properties
  Accessible surface: 670.27  Positive charged surface: 464.955  Negative charged surface: 194.501  Volume: 409.25
  Hydrophobic surface: 619.33  Hydrophilic surface: 50.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00033184
ANALYTICONDISCOVERY-ZINC04237288