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PEAKDALE-ZINC01744008

 MMsINC code: MMs02615637
Type: Neutral
Formula: C21H28N4O5
SMILES:   O(c1ccccc1C(=O)NC(C(CC)C)C(=O)NCC)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C21H28N4O5/c1-6-13(3)18(20(27)22-7-2)25-19(26)14-10-8-9-11-15(14)30-21-23-16(28-4)12-17(24-21)29-5/h8-13,18H,6-7H2,1-5H3,(H,22,27)(H,25,26)/t13-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=69.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -5.28735  SlogP: 2.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349301  Sterimol/B1: 2.09138  Sterimol/B2: 5.13405  Sterimol/B3: 8.42154
  Sterimol/B4: 8.8288  Sterimol/L: 14.3197 
 
 Surface and Volume Properties
  Accessible surface: 720.229  Positive charged surface: 526.585  Negative charged surface: 193.644  Volume: 400.375
  Hydrophobic surface: 564.789  Hydrophilic surface: 155.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.