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AURORAFEINCHEMIE-ZINC05937416

 MMsINC code: MMs00476611
Type: Neutral
Formula: C21H30N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCCn1nc(cc1C)C
InChI:   InChI=1/C21H30N4O3/c1-14(2)19(23-20(26)17-7-9-18(28-5)10-8-17)21(27)22-11-6-12-25-16(4)13-15(3)24-25/h7-10,13-14,19H,6,11-12H2,1-5H3,(H,22,27)(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -3.43765  SlogP: 2.73584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562114  Sterimol/B1: 2.45493  Sterimol/B2: 4.64491  Sterimol/B3: 5.24573
  Sterimol/B4: 6.43494  Sterimol/L: 22.4913 
 
 Surface and Volume Properties
  Accessible surface: 719.395  Positive charged surface: 492.167  Negative charged surface: 227.228  Volume: 390.5
  Hydrophobic surface: 594.782  Hydrophilic surface: 124.613
 
 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.