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AURORAFEINCHEMIE-ZINC03999968

 MMsINC code: MMs00460344
Type: Ionized
Formula: C27H39N2O2+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2cc(ccc2C)C)C1=O
InChI:   InChI=1/C27H38N2O2/c1-18-7-8-20(3)24(14-18)29-12-10-28(11-13-29)17-22-21-15-23-19(2)6-5-9-27(23,4)16-25(21)31-26(22)30/h7-8,14,21-22,25H,5-6,9-13,15-17H2,1-4H3/p+1/t21-,22-,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.621 g/mol  logS: -5.08353  SlogP: 3.46664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667437  Sterimol/B1: 2.67234  Sterimol/B2: 3.14873  Sterimol/B3: 5.53855
  Sterimol/B4: 6.75061  Sterimol/L: 20.7887 
 
 Surface and Volume Properties
  Accessible surface: 724.148  Positive charged surface: 545.932  Negative charged surface: 178.216  Volume: 451.5
  Hydrophobic surface: 638.402  Hydrophilic surface: 85.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00460343
AURORAFEINCHEMIE-ZINC03999968