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NCID-ZINC01594260

 MMsINC code: MMs02248645
Type: Ionized
Formula: C26H34N2O+2
SMILES:   Oc1c(cc(cc1C[NH2+]Cc1ccccc1)C(C)(C)C)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C26H32N2O/c1-26(2,3)24-14-22(18-27-16-20-10-6-4-7-11-20)25(29)23(15-24)19-28-17-21-12-8-5-9-13-21/h4-15,27-29H,16-19H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.571 g/mol  logS: -6.01053  SlogP: 4.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761392  Sterimol/B1: 2.58207  Sterimol/B2: 2.80502  Sterimol/B3: 5.12447
  Sterimol/B4: 10.2931  Sterimol/L: 19.3265 
 
 Surface and Volume Properties
  Accessible surface: 763.137  Positive charged surface: 518.902  Negative charged surface: 244.235  Volume: 431.875
  Hydrophobic surface: 641.915  Hydrophilic surface: 121.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02248644
NCID-ZINC01594260