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AURORAFEINCHEMIE-ZINC05489063

 MMsINC code: MMs00475877
Type: Neutral
Formula: C21H23N5O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C(NC(=O)N1CCn2c3c(nc12)cccc3)C
InChI:   InChI=1/C21H23N5O3/c1-14(19(27)22-13-15-6-5-7-16(12-15)29-2)23-21(28)26-11-10-25-18-9-4-3-8-17(18)24-20(25)26/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -4.70455  SlogP: 2.8122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419074  Sterimol/B1: 2.1014  Sterimol/B2: 3.50115  Sterimol/B3: 5.86682
  Sterimol/B4: 7.406  Sterimol/L: 20.6233 
 
 Surface and Volume Properties
  Accessible surface: 707.438  Positive charged surface: 479.051  Negative charged surface: 228.387  Volume: 373.875
  Hydrophobic surface: 569.331  Hydrophilic surface: 138.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.