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NCID-ZINC04762997

 MMsINC code: MMs02401553
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C21H23N3O6/c25-18(12-23-21(29)30-14-16-9-5-2-6-10-16)22-13-19(26)24-17(20(27)28)11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -3.77818  SlogP: 1.10747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317124  Sterimol/B1: 2.52999  Sterimol/B2: 3.46279  Sterimol/B3: 3.85163
  Sterimol/B4: 9.25873  Sterimol/L: 21.3914 
 
 Surface and Volume Properties
  Accessible surface: 744.544  Positive charged surface: 446.458  Negative charged surface: 298.086  Volume: 385.75
  Hydrophobic surface: 495.043  Hydrophilic surface: 249.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02401554
NCID-ZINC04762997