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CHEMDIV-ZINC04938933

 MMsINC code: MMs00971621
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN1CCCCC1C)cccc2)C
InChI:   InChI=1/C22H28N4O2/c1-15-8-6-7-12-26(15)13-11-23-21(27)19-14-17-20(24(19)2)16-9-4-5-10-18(16)25(3)22(17)28/h4-5,9-10,14-15H,6-8,11-13H2,1-3H3,(H,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.61409  SlogP: 3.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235788  Sterimol/B1: 2.37309  Sterimol/B2: 3.31544  Sterimol/B3: 4.84139
  Sterimol/B4: 6.65021  Sterimol/L: 20.3449 
 
 Surface and Volume Properties
  Accessible surface: 663.325  Positive charged surface: 474.717  Negative charged surface: 188.608  Volume: 378.125
  Hydrophobic surface: 550.91  Hydrophilic surface: 112.415
 
 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: 1
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Ions/Tautomers related molecules


MMs00971622
CHEMDIV-ZINC04938933