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PUBCHEM-ZINC03738551

 MMsINC code: MMs03065406
Type: Ionized
Formula: C27H29N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1c(cc(cc1C)C)C
InChI:   InChI=1/C27H28N2O/c1-17-13-18(2)25(19(3)14-17)27-26-22(11-12-28-27)23-15-21(9-10-24(23)29-26)30-16-20-7-5-4-6-8-20/h4-10,13-15,27-29H,11-12,16H2,1-3H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.542 g/mol  logS: -6.73562  SlogP: 5.24293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792273  Sterimol/B1: 2.49025  Sterimol/B2: 3.73648  Sterimol/B3: 5.27782
  Sterimol/B4: 8.31896  Sterimol/L: 21.2269 
 
 Surface and Volume Properties
  Accessible surface: 719.716  Positive charged surface: 467.755  Negative charged surface: 246.565  Volume: 419
  Hydrophobic surface: 668.049  Hydrophilic surface: 51.667
 
 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:


MMs03065405
PUBCHEM-ZINC03738551