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CHEMDIV-ZINC02947907

 MMsINC code: MMs00896598
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)CCCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C21H27N5O3/c1-15-14-19(27)23-20-17-6-3-4-7-18(17)26(25(15)20)16(2)21(28)22-8-5-9-24-10-12-29-13-11-24/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,22,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.47682  SlogP: 1.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581172  Sterimol/B1: 2.92295  Sterimol/B2: 3.92168  Sterimol/B3: 4.21068
  Sterimol/B4: 8.94027  Sterimol/L: 18.3089 
 
 Surface and Volume Properties
  Accessible surface: 674.346  Positive charged surface: 470.74  Negative charged surface: 203.605  Volume: 381.375
  Hydrophobic surface: 534.887  Hydrophilic surface: 139.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00896599
CHEMDIV-ZINC02947907