MMsINC Database Search


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MMsINC code: MMs00333063

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNCC(=O)N1c2c(cc(OC)cc2)C(=CC1(C)C)C

InChI:

InChI=1/C23H26N2O4/c1-15-11-23(2,3)25(19-7-6-17(27-4)10-18(15)19)22(26)13-24-12-16-5-8-20-21(9-16)29-14-28-20/h5-11,24H,12-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.82 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.63434	SlogP: 4.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0787872	Sterimol/B1: 2.52197	Sterimol/B2: 4.82386	Sterimol/B3: 5.99929
Sterimol/B4: 8.29217	Sterimol/L: 18.4047

Surface and Volume Properties
Accessible surface: 674.157	Positive charged surface: 475.772	Negative charged surface: 198.385	Volume: 379.875
Hydrophobic surface: 533.237	Hydrophilic surface: 140.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.