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PUBCHEM-ZINC03871740

 MMsINC code: MMs03080668
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9857 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: 0.203069  Sterimol/B1: 2.89091  Sterimol/B2: 6.08936  Sterimol/B3: 7.09344
  Sterimol/B4: 7.38376  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 708.966  Positive charged surface: 462.309  Negative charged surface: 243.501  Volume: 428.875
  Hydrophobic surface: 532.837  Hydrophilic surface: 176.129
 
 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


MMs03080669
PUBCHEM-ZINC03871740