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PUBCHEM-ZINC02020036

 MMsINC code: MMs02855568
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1OC)C1(C2N(CC(C1)CC2CC)CC3)C(OC)=O
InChI:   InChI=1/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14+,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.89885  SlogP: 3.27237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935455  Sterimol/B1: 2.87331  Sterimol/B2: 4.81599  Sterimol/B3: 5.28429
  Sterimol/B4: 6.00916  Sterimol/L: 16.7924 
 
 Surface and Volume Properties
  Accessible surface: 640.202  Positive charged surface: 524.832  Negative charged surface: 109.672  Volume: 383.625
  Hydrophobic surface: 571.837  Hydrophilic surface: 68.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02855569
PUBCHEM-ZINC02020036