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CHEMDIV-ZINC04936058

 MMsINC code: MMs00970854
Type: Neutral
Formula: C24H32N6O
SMILES:   O=C(NCCN1CCC(CC1)Cc1ccccc1)CCC=1C(=Nc2n(ncn2)C=1C)C
InChI:   InChI=1/C24H32N6O/c1-18-22(19(2)30-24(28-18)26-17-27-30)8-9-23(31)25-12-15-29-13-10-21(11-14-29)16-20-6-4-3-5-7-20/h3-7,17,21H,8-16H2,1-2H3,(H,25,31)

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Potential Energy
Epot(MMFF94)=98.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.28512  SlogP: 3.46617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357425  Sterimol/B1: 2.20114  Sterimol/B2: 2.69777  Sterimol/B3: 5.09909
  Sterimol/B4: 7.49936  Sterimol/L: 22.826 
 
 Surface and Volume Properties
  Accessible surface: 755.177  Positive charged surface: 529.113  Negative charged surface: 226.064  Volume: 427.625
  Hydrophobic surface: 595.111  Hydrophilic surface: 160.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00970855
CHEMDIV-ZINC04936058