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CHEMBLOCK-ZINC04727354

 MMsINC code: MMs00574389
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(N1CCN(CC1)c1nc(NC(C)c2ccccc2)c2c(n1)cccc2)C1CCCC1
InChI:   InChI=1/C26H31N5O/c1-19(20-9-3-2-4-10-20)27-24-22-13-7-8-14-23(22)28-26(29-24)31-17-15-30(16-18-31)25(32)21-11-5-6-12-21/h2-4,7-10,13-14,19,21H,5-6,11-12,15-18H2,1H3,(H,27,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.42112  SlogP: 4.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420354  Sterimol/B1: 2.20279  Sterimol/B2: 3.79367  Sterimol/B3: 5.25977
  Sterimol/B4: 9.33138  Sterimol/L: 20.4507 
 
 Surface and Volume Properties
  Accessible surface: 742.327  Positive charged surface: 505.533  Negative charged surface: 231.968  Volume: 432.25
  Hydrophobic surface: 657.812  Hydrophilic surface: 84.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.