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CHEMDIV-ZINC06772883

 MMsINC code: MMs01020501
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NCC1N(CCC1)CC)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C23H29N5O/c1-5-27-12-6-7-19(27)14-24-23(29)20-13-16(3)25-22-21(20)17(4)26-28(22)18-10-8-15(2)9-11-18/h8-11,13,19H,5-7,12,14H2,1-4H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -5.3887  SlogP: 3.55986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245322  Sterimol/B1: 2.92948  Sterimol/B2: 3.19496  Sterimol/B3: 4.01947
  Sterimol/B4: 7.88455  Sterimol/L: 20.9401 
 
 Surface and Volume Properties
  Accessible surface: 719.89  Positive charged surface: 486.731  Negative charged surface: 228.047  Volume: 400.875
  Hydrophobic surface: 653.871  Hydrophilic surface: 66.019
 
 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


MMs01020502
CHEMDIV-ZINC06772883