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PUBCHEM-ZINC04439483

 MMsINC code: MMs03121236
Type: Ionized
Formula: C27H26N3O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C27H25N3O/c1-30-16-23(20-9-5-6-10-25(20)30)26-27-21(13-14-28-26)22-15-19(11-12-24(22)29-27)31-17-18-7-3-2-4-8-18/h2-12,15-16,26,28-29H,13-14,17H2,1H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.525 g/mol  logS: -5.49777  SlogP: 5.16857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770104  Sterimol/B1: 2.29305  Sterimol/B2: 2.68391  Sterimol/B3: 7.49198
  Sterimol/B4: 7.56244  Sterimol/L: 21.3316 
 
 Surface and Volume Properties
  Accessible surface: 732.96  Positive charged surface: 481.1  Negative charged surface: 242.93  Volume: 417.25
  Hydrophobic surface: 661.695  Hydrophilic surface: 71.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03121235
PUBCHEM-ZINC04439483