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IFLAB-ZINC04249178

 MMsINC code: MMs02029811
Type: Tautomer
Formula: C24H31N5O2
SMILES:   O=C1N(Cc2ccccc2C)C(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C
InChI:   InChI=1/C24H31N5O2/c1-16-13-27(19-11-5-4-6-12-19)23-25-21-20(28(23)14-16)22(30)29(24(31)26(21)3)15-18-10-8-7-9-17(18)2/h7-10,16,19H,4-6,11-15H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -5.48282  SlogP: 4.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124527  Sterimol/B1: 4.33043  Sterimol/B2: 5.73862  Sterimol/B3: 5.79473
  Sterimol/B4: 5.95305  Sterimol/L: 17.8678 
 
 Surface and Volume Properties
  Accessible surface: 689.138  Positive charged surface: 497.17  Negative charged surface: 191.968  Volume: 415.125
  Hydrophobic surface: 584.925  Hydrophilic surface: 104.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02029810
IFLAB-ZINC04249178