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PUBCHEM-ZINC06580548

 MMsINC code: MMs03807111
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)CCCCN
InChI:   InChI=1/C25H30N4O2/c26-15-7-6-12-23(29-24(30)22(27)16-18-8-2-1-3-9-18)25(31)28-21-14-13-19-10-4-5-11-20(19)17-21/h1-5,8-11,13-14,17,22-23H,6-7,12,15-16,26-27H2,(H,28,31)(H,29,30)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.45482  SlogP: 2.96207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757644  Sterimol/B1: 2.1651  Sterimol/B2: 3.43256  Sterimol/B3: 4.73898
  Sterimol/B4: 12.9144  Sterimol/L: 19.1856 
 
 Surface and Volume Properties
  Accessible surface: 763.039  Positive charged surface: 486.176  Negative charged surface: 265.854  Volume: 424.375
  Hydrophobic surface: 596.611  Hydrophilic surface: 166.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03807112
PUBCHEM-ZINC06580548