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ASINEX-ZINC04133376

 MMsINC code: MMs00309055
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C)c1cc2C=C(CN(CCCO)C(=O)NC3CCCCC3)C(=O)Nc2cc1
InChI:   InChI=1/C21H29N3O4/c1-28-18-8-9-19-15(13-18)12-16(20(26)23-19)14-24(10-5-11-25)21(27)22-17-6-3-2-4-7-17/h8-9,12-13,17,25H,2-7,10-11,14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.65333  SlogP: 2.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662233  Sterimol/B1: 3.08516  Sterimol/B2: 4.20505  Sterimol/B3: 4.21706
  Sterimol/B4: 9.04152  Sterimol/L: 16.889 
 
 Surface and Volume Properties
  Accessible surface: 682.255  Positive charged surface: 517.143  Negative charged surface: 165.111  Volume: 379.125
  Hydrophobic surface: 535.616  Hydrophilic surface: 146.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.