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ENAMINE-ZINC06543344

 MMsINC code: MMs01669876
Type: Neutral
Formula: C21H25N4O3+
SMILES:   O=C1N(CC(=O)N2CC[NH+](CC2)C)C(=O)NC1(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H24N4O3/c1-21(17-8-7-15-5-3-4-6-16(15)13-17)19(27)25(20(28)22-21)14-18(26)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.0964  SlogP: 0.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577032  Sterimol/B1: 2.15908  Sterimol/B2: 3.47847  Sterimol/B3: 5.18863
  Sterimol/B4: 8.51112  Sterimol/L: 19.2032 
 
 Surface and Volume Properties
  Accessible surface: 651.493  Positive charged surface: 443.475  Negative charged surface: 197.467  Volume: 370.375
  Hydrophobic surface: 472.265  Hydrophilic surface: 179.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01669877
ENAMINE-ZINC06543344