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CHEMDIV-ZINC06936189

 MMsINC code: MMs01064717
Type: Neutral
Formula: C24H30N6O
SMILES:   O=C(Nc1ccc(cc1)CC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C24H30N6O/c1-2-17-9-11-19(12-10-17)27-24(31)18-7-6-13-29(15-18)22-21-23(26-16-25-22)30-14-5-3-4-8-20(30)28-21/h9-12,16,18H,2-8,13-15H2,1H3,(H,27,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.52005  SlogP: 4.23654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182049  Sterimol/B1: 2.34205  Sterimol/B2: 4.16157  Sterimol/B3: 4.40487
  Sterimol/B4: 5.86578  Sterimol/L: 23.0848 
 
 Surface and Volume Properties
  Accessible surface: 723.739  Positive charged surface: 553.224  Negative charged surface: 170.514  Volume: 411.75
  Hydrophobic surface: 595.817  Hydrophilic surface: 127.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.