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AURORAFEINCHEMIE-ZINC04084055

 MMsINC code: MMs00467668
Type: Neutral
Formula: C20H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C)c1ccccc1
InChI:   InChI=1/C20H29N3O4/c1-13(2)12-16(21)19(25)23-10-8-15(9-11-23)18(24)22-17(20(26)27)14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -3.15307  SlogP: 1.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101024  Sterimol/B1: 2.4567  Sterimol/B2: 3.48318  Sterimol/B3: 5.4192
  Sterimol/B4: 8.17004  Sterimol/L: 17.5157 
 
 Surface and Volume Properties
  Accessible surface: 657.117  Positive charged surface: 440.594  Negative charged surface: 216.522  Volume: 369.375
  Hydrophobic surface: 428.861  Hydrophilic surface: 228.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.