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PUBCHEM-ZINC02560260

 MMsINC code: MMs02901046
Type: Neutral
Formula: C27H26N4O2
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC1N(CCC1)C)cccc2)c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.531 g/mol  logS: -5.48591  SlogP: 4.4405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192558  Sterimol/B1: 2.2931  Sterimol/B2: 6.83103  Sterimol/B3: 6.92654
  Sterimol/B4: 7.51021  Sterimol/L: 15.7844 
 
 Surface and Volume Properties
  Accessible surface: 723.253  Positive charged surface: 470.521  Negative charged surface: 249.107  Volume: 432
  Hydrophobic surface: 550.295  Hydrophilic surface: 172.958
 
 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: 1
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Ions/Tautomers related molecules


MMs02901047
PUBCHEM-ZINC02560260