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ENAMINE-ZINC03172407

 MMsINC code: MMs01294696
Type: Neutral
Formula: C21H28N8O3+2
SMILES:   O=C1N(C)C(=O)N(c2[nH+]c(n(c12)CC(=O)c1ccc(cc1)C)N1CCN(CC1)C(
=[NH2+])N)C
InChI:   InChI=1/C21H26N8O3/c1-13-4-6-14(7-5-13)15(30)12-29-16-17(25(2)21(32)26(3)18(16)31)24-20(29)28-10-8-27(9-11-28)19(22)23/h4-7H,8-12H2,1-3H3,(H3,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.24753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.508 g/mol  logS: -4.10526  SlogP: -1.40248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122895  Sterimol/B1: 2.54742  Sterimol/B2: 3.70385  Sterimol/B3: 3.95934
  Sterimol/B4: 12.7673  Sterimol/L: 16.2382 
 
 Surface and Volume Properties
  Accessible surface: 712.267  Positive charged surface: 551.294  Negative charged surface: 160.973  Volume: 416
  Hydrophobic surface: 478.176  Hydrophilic surface: 234.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 7
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01294697
ENAMINE-ZINC03172407