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PUBCHEM-ZINC03875106

 MMsINC code: MMs03082786
Type: Ionized
Formula: C27H25N3O3+2
SMILES:   OC1(c2c(-[n+]3c1c1[nH]c4c(c1cc3)cccc4)cccc2)c1cc(ccc1O)C(O)C
[NH2+]C
InChI:   InChI=1/C27H23N3O3/c1-28-15-24(32)16-10-11-23(31)20(14-16)27(33)19-7-3-5-9-22(19)30-13-12-18-17-6-2-4-8-21(17)29-25(18)26(27)30/h2-14,24,28,31-33H,15H2,1H3/p+2/t24-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.515 g/mol  logS: -4.92266  SlogP: 2.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939993  Sterimol/B1: 4.02481  Sterimol/B2: 4.81874  Sterimol/B3: 7.59514
  Sterimol/B4: 7.87933  Sterimol/L: 16.5456 
 
 Surface and Volume Properties
  Accessible surface: 706.82  Positive charged surface: 472.699  Negative charged surface: 221.376  Volume: 424.625
  Hydrophobic surface: 529.785  Hydrophilic surface: 177.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03082785
PUBCHEM-ZINC03875106