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CHEMDIV-ZINC04952118

 MMsINC code: MMs00972446
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)NC(=O)c2n1CCc1ccccc1)C
InChI:   InChI=1/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.27286  SlogP: 2.56737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13402  Sterimol/B1: 2.31669  Sterimol/B2: 3.54752  Sterimol/B3: 4.94172
  Sterimol/B4: 10.8983  Sterimol/L: 14.5807 
 
 Surface and Volume Properties
  Accessible surface: 640.409  Positive charged surface: 446.985  Negative charged surface: 193.425  Volume: 382
  Hydrophobic surface: 460.533  Hydrophilic surface: 179.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00972447
CHEMDIV-ZINC04952118