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ENAMINE-ZINC06657593

 MMsINC code: MMs01694769
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C(NC(=O)N)CC(C)C
InChI:   InChI=1/C22H27N5O2/c1-14(2)12-19(27-22(23)29)21(28)26-18(13-15-8-4-3-5-9-15)20-24-16-10-6-7-11-17(16)25-20/h3-11,14,18-19H,12-13H2,1-2H3,(H,24,25)(H,26,28)(H3,23,27,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -5.2911  SlogP: 3.14137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23192  Sterimol/B1: 2.23509  Sterimol/B2: 4.0425  Sterimol/B3: 6.17023
  Sterimol/B4: 9.90693  Sterimol/L: 15.9673 
 
 Surface and Volume Properties
  Accessible surface: 660.781  Positive charged surface: 420.569  Negative charged surface: 240.212  Volume: 390.5
  Hydrophobic surface: 457.79  Hydrophilic surface: 202.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.