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ANALYTICONDISCOVERY-ZINC03841789

 MMsINC code: MMs00028529
Type: Neutral
Formula: C28H32N4O3
SMILES:   O(CC(=O)N1CC2CC(C1)CN1C2=CC=C(NCc2ccc(N(C)C)cc2)C1=O)c1ccccc
1
InChI:   InChI=1/C28H32N4O3/c1-30(2)23-10-8-20(9-11-23)15-29-25-12-13-26-22-14-21(17-32(26)28(25)34)16-31(18-22)27(33)19-35-24-6-4-3-5-7-24/h3-13,21-22,29H,14-19H2,1-2H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=151.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.589 g/mol  logS: -4.65451  SlogP: 3.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855127  Sterimol/B1: 3.11243  Sterimol/B2: 5.51267  Sterimol/B3: 6.65004
  Sterimol/B4: 7.49555  Sterimol/L: 18.3034 
 
 Surface and Volume Properties
  Accessible surface: 782.776  Positive charged surface: 556.545  Negative charged surface: 226.231  Volume: 465.125
  Hydrophobic surface: 700.517  Hydrophilic surface: 82.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.