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NCID-ZINC01651319

 MMsINC code: MMs02290766
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)N(CC)c1ccccc1)C)Cc1ccccc1)C
InChI:   InChI=1/C22H27N3O4/c1-4-25(18-13-9-6-10-14-18)22(28)23-16(2)20(26)24-19(21(27)29-3)15-17-11-7-5-8-12-17/h5-14,16,19H,4,15H2,1-3H3,(H,23,28)(H,24,26)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.38673  SlogP: 2.51147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982656  Sterimol/B1: 2.19613  Sterimol/B2: 4.80095  Sterimol/B3: 6.90151
  Sterimol/B4: 8.08514  Sterimol/L: 17.4565 
 
 Surface and Volume Properties
  Accessible surface: 714.359  Positive charged surface: 458.398  Negative charged surface: 255.961  Volume: 394.875
  Hydrophobic surface: 602.458  Hydrophilic surface: 111.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.