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PUBCHEM-ZINC05139288

 MMsINC code: MMs03211274
Type: Neutral
Formula: C23H28N2O3
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C23H28N2O3/c1-4-25(5-2)14-8-9-15(3)24-18-12-13-19(26)21-20(18)22(27)16-10-6-7-11-17(16)23(21)28/h6-7,10-13,15,24,26H,4-5,8-9,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.60257  SlogP: 4.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114805  Sterimol/B1: 3.37805  Sterimol/B2: 4.25723  Sterimol/B3: 5.02948
  Sterimol/B4: 8.4106  Sterimol/L: 16.0721 
 
 Surface and Volume Properties
  Accessible surface: 649.712  Positive charged surface: 435.298  Negative charged surface: 214.414  Volume: 383.375
  Hydrophobic surface: 492.522  Hydrophilic surface: 157.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03211275
PUBCHEM-ZINC05139288