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NCID-ZINC05850241

 MMsINC code: MMs02507694
Type: Ionized
Formula: C31H38N5O+
SMILES:   Oc1c(cc(Nc2c3c(nc4c2[nH]c2c4cccc2)cccc3)cc1C[NH+](CC)CC)CN(C
C)CC
InChI:   InChI=1/C31H37N5O/c1-5-35(6-2)19-21-17-23(18-22(31(21)37)20-36(7-3)8-4)32-28-24-13-9-11-15-26(24)33-29-25-14-10-12-16-27(25)34-30(28)29/h9-18,34,37H,5-8,19-20H2,1-4H3,(H,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.679 g/mol  logS: -6.36452  SlogP: 6.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283372  Sterimol/B1: 3.06369  Sterimol/B2: 4.78656  Sterimol/B3: 8.70391
  Sterimol/B4: 9.46886  Sterimol/L: 17.1077 
 
 Surface and Volume Properties
  Accessible surface: 835.693  Positive charged surface: 567.726  Negative charged surface: 257.901  Volume: 519.375
  Hydrophobic surface: 695.348  Hydrophilic surface: 140.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02507693
NCID-ZINC05850241