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AURORAFEINCHEMIE-ZINC04083652

 MMsINC code: MMs00467531
Type: Neutral
Formula: C23H36N4O3
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)CC)C)C1CCN(CC1)C(=O)C(N)CC(C)C
InChI:   InChI=1/C23H36N4O3/c1-5-17-6-8-19(9-7-17)26-21(28)16(4)25-22(29)18-10-12-27(13-11-18)23(30)20(24)14-15(2)3/h6-9,15-16,18,20H,5,10-14,24H2,1-4H3,(H,25,29)(H,26,28)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -4.70211  SlogP: 2.30417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496181  Sterimol/B1: 3.16264  Sterimol/B2: 4.14742  Sterimol/B3: 5.26968
  Sterimol/B4: 6.55793  Sterimol/L: 21.9006 
 
 Surface and Volume Properties
  Accessible surface: 758.675  Positive charged surface: 524.506  Negative charged surface: 234.169  Volume: 425.875
  Hydrophobic surface: 534.859  Hydrophilic surface: 223.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467532
AURORAFEINCHEMIE-ZINC04083652