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PUBCHEM-ZINC05140815

 MMsINC code: MMs03212502
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(NC1CCCN(C1)C)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C26H26N4O/c1-30-14-4-7-22(17-30)29-26(31)18-8-10-21(11-9-18)28-24-12-13-27-25-16-20-6-3-2-5-19(20)15-23(24)25/h2-3,5-6,8-13,15-16,22H,4,7,14,17H2,1H3,(H,27,28)(H,29,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -6.06802  SlogP: 4.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246637  Sterimol/B1: 2.478  Sterimol/B2: 2.53906  Sterimol/B3: 4.95243
  Sterimol/B4: 7.10839  Sterimol/L: 22.5678 
 
 Surface and Volume Properties
  Accessible surface: 718.465  Positive charged surface: 481.423  Negative charged surface: 220.231  Volume: 407.5
  Hydrophobic surface: 647.543  Hydrophilic surface: 70.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03212503
PUBCHEM-ZINC05140815