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ASINEX-ZINC04988747

 MMsINC code: MMs00424559
Type: Ionized
Formula: C20H30N5O2+
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CC[NH+](CC1)CC
InChI:   InChI=1/C20H29N5O2/c1-4-24-9-11-25(12-10-24)20-22-17(13-18(26)23-20)19(27)21-16-7-5-15(6-8-16)14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,27)(H,22,23,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -3.86152  SlogP: 0.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327669  Sterimol/B1: 2.13269  Sterimol/B2: 3.38367  Sterimol/B3: 3.94711
  Sterimol/B4: 9.26873  Sterimol/L: 19.847 
 
 Surface and Volume Properties
  Accessible surface: 689.95  Positive charged surface: 504.264  Negative charged surface: 185.686  Volume: 378.375
  Hydrophobic surface: 481.024  Hydrophilic surface: 208.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00424558
ASINEX-ZINC04988747