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AURORAFEINCHEMIE-ZINC03999479

 MMsINC code: MMs00460124
Type: Ionized
Formula: C26H37N2O3+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,21-22,24H,4-5,10-17H2,1-3H3/p+1/t21-,22-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -4.49952  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602207  Sterimol/B1: 2.31559  Sterimol/B2: 3.20913  Sterimol/B3: 4.43671
  Sterimol/B4: 8.7643  Sterimol/L: 21.0288 
 
 Surface and Volume Properties
  Accessible surface: 717.124  Positive charged surface: 548.779  Negative charged surface: 168.345  Volume: 439.625
  Hydrophobic surface: 610.607  Hydrophilic surface: 106.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00460123
AURORAFEINCHEMIE-ZINC03999479