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IFLAB-ZINC04339937

 MMsINC code: MMs02044108
Type: Neutral
Formula: C25H30N2O4
SMILES:   O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C/c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N2O4/c1-17(2)19-5-3-18(4-6-19)15-23-24(30)20-7-8-22(29)21(25(20)31-23)16-27-11-9-26(10-12-27)13-14-28/h3-8,15,17,28-29H,9-14,16H2,1-2H3/b23-15-

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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: 422.525 g/mol  logS: -5.40654  SlogP: 3.5081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202855  Sterimol/B1: 2.15104  Sterimol/B2: 6.22107  Sterimol/B3: 6.28942
  Sterimol/B4: 7.19464  Sterimol/L: 14.9932 
 
 Surface and Volume Properties
  Accessible surface: 699.123  Positive charged surface: 499.985  Negative charged surface: 199.139  Volume: 417.5
  Hydrophobic surface: 526.409  Hydrophilic surface: 172.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02044109
IFLAB-ZINC04339937