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PUBCHEM-ZINC06274540

 MMsINC code: MMs03653202
Type: Neutral
Formula: C23H33N5O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C23H33N5O2/c1-4-28(5-2)12-8-9-16(3)26-22(29)21-15-30-23(27-21)19(24)13-17-14-25-20-11-7-6-10-18(17)20/h6-7,10-11,14-16,19,25H,4-5,8-9,12-13,24H2,1-3H3,(H,26,29)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -3.39753  SlogP: 3.73417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131203  Sterimol/B1: 2.05588  Sterimol/B2: 4.57629  Sterimol/B3: 7.52618
  Sterimol/B4: 7.8708  Sterimol/L: 17.7496 
 
 Surface and Volume Properties
  Accessible surface: 777.79  Positive charged surface: 531.742  Negative charged surface: 241.576  Volume: 421.875
  Hydrophobic surface: 564.374  Hydrophilic surface: 213.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03653203
PUBCHEM-ZINC06274540