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PUBCHEM-ZINC01412384

 MMsINC code: MMs02802501
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1c(cccc1OC)CNC(=O)C(N1C(CC1=O)c1ccccc1)(CC)C
InChI:   InChI=1/C23H28N2O4/c1-5-23(2,25-18(14-20(25)26)16-10-7-6-8-11-16)22(27)24-15-17-12-9-13-19(28-3)21(17)29-4/h6-13,18H,5,14-15H2,1-4H3,(H,24,27)/t18-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.3532  SlogP: 3.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154421  Sterimol/B1: 2.3441  Sterimol/B2: 2.96483  Sterimol/B3: 5.81901
  Sterimol/B4: 7.62436  Sterimol/L: 17.2976 
 
 Surface and Volume Properties
  Accessible surface: 656.243  Positive charged surface: 421.129  Negative charged surface: 192.573  Volume: 394.5
  Hydrophobic surface: 575.08  Hydrophilic surface: 81.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.