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OTAVA-ZINC01802550

 MMsINC code: MMs02564310
Type: Neutral
Formula: C29H33FN3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(c2c3c([nH]c2C)cccc3)c2ccc(cc2)C(C)C)c
c1
InChI:   InChI=1/C29H32FN3/c1-20(2)22-8-10-23(11-9-22)29(28-21(3)31-27-7-5-4-6-26(27)28)33-18-16-32(17-19-33)25-14-12-24(30)13-15-25/h4-15,20,29,31H,16-19H2,1-3H3/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.602 g/mol  logS: -7.27306  SlogP: 5.32882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164645  Sterimol/B1: 2.08366  Sterimol/B2: 5.14351  Sterimol/B3: 8.51782
  Sterimol/B4: 8.68583  Sterimol/L: 18.9401 
 
 Surface and Volume Properties
  Accessible surface: 753.676  Positive charged surface: 487.352  Negative charged surface: 265.498  Volume: 463
  Hydrophobic surface: 671.296  Hydrophilic surface: 82.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02564311
OTAVA-ZINC01802550