MMsINC Database Search


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MMsINC code: MMs00919545

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1c2c(N(CC(=O)NCc3ccccc3OC)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C21H24N2O4/c1-4-17-21(25)23(16-11-14(2)9-10-19(16)27-17)13-20(24)22-12-15-7-5-6-8-18(15)26-3/h5-11,17H,4,12-13H2,1-3H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5836 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.67395	SlogP: 3.09042	Reactive groups: 0

Topological Properties
Globularity: 0.0568118	Sterimol/B1: 2.43241	Sterimol/B2: 2.56649	Sterimol/B3: 4.92233
Sterimol/B4: 9.17593	Sterimol/L: 16.6142

Surface and Volume Properties
Accessible surface: 654.637	Positive charged surface: 444.678	Negative charged surface: 209.959	Volume: 360.375
Hydrophobic surface: 544.106	Hydrophilic surface: 110.531

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