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CHEMDIV-ZINC02947907

 MMsINC code: MMs00896599
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O1CC[NH+](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)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.45243  SlogP: -0.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126809  Sterimol/B1: 3.10655  Sterimol/B2: 3.53075  Sterimol/B3: 5.72682
  Sterimol/B4: 8.50264  Sterimol/L: 17.631 
 
 Surface and Volume Properties
  Accessible surface: 685.917  Positive charged surface: 484.919  Negative charged surface: 200.998  Volume: 390.5
  Hydrophobic surface: 525.398  Hydrophilic surface: 160.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00896598
CHEMDIV-ZINC02947907