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NANOSIN-ZINC04244439

MMsINC code: MMs02204296

Type: Neutral
Formula: C24H29N5O6
SMILES:   O=C1N(C(N(O)C(=O)Nc2ccccc2C)C(N1CC(=O)NCC(O)=O)(C)C)c1ccccc1
C
InChI:   InChI=1/C24H29N5O6/c1-15-9-5-7-11-17(15)26-22(33)29(35)21-24(3,4)27(14-19(30)25-13-20(31)32)23(34)28(21)18-12-8-6-10-16(18)2/h5-12,21,35H,13-14H2,1-4H3,(H,25,30)(H,26,33)(H,31,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=177.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.525 g/mol  logS: -4.03059  SlogP: 2.77424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264545  Sterimol/B1: 3.76539  Sterimol/B2: 3.8483  Sterimol/B3: 5.92248
  Sterimol/B4: 9.41318  Sterimol/L: 16.3041 
 
 Surface and Volume Properties
  Accessible surface: 712.836  Positive charged surface: 434.759  Negative charged surface: 278.077  Volume: 446.375
  Hydrophobic surface: 484.898  Hydrophilic surface: 227.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02204297
NANOSIN-ZINC04244439