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NIH-ZINC04058455

 MMsINC code: MMs02530100
Type: Neutral
Formula: C21H27N3O7
SMILES:   O=C1N(CNc2ccc(cc2)C(=O)NC(CCC(OCC)=O)C(OCC)=O)C(=O)CC1
InChI:   InChI=1/C21H27N3O7/c1-3-30-19(27)12-9-16(21(29)31-4-2)23-20(28)14-5-7-15(8-6-14)22-13-24-17(25)10-11-18(24)26/h5-8,16,22H,3-4,9-13H2,1-2H3,(H,23,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.461 g/mol  logS: -2.95399  SlogP: 1.2098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0955742  Sterimol/B1: 2.10661  Sterimol/B2: 4.61716  Sterimol/B3: 5.20431
  Sterimol/B4: 13.1692  Sterimol/L: 17.8591 
 
 Surface and Volume Properties
  Accessible surface: 767.447  Positive charged surface: 510.713  Negative charged surface: 256.734  Volume: 402.875
  Hydrophobic surface: 518.595  Hydrophilic surface: 248.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.