MMsINC Database Search


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MMsINC code: MMs01274412

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(c2ccc(cc2C)C)C(=O)CC1Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C21H22N2O4/c1-12-5-8-18(14(3)9-12)23-19(24)11-17(20(23)25)22-16-10-15(21(26)27-4)7-6-13(16)2/h5-10,17,22H,11H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.182 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.66644	SlogP: 3.14246	Reactive groups: 0

Topological Properties
Globularity: 0.112092	Sterimol/B1: 2.35908	Sterimol/B2: 4.00864	Sterimol/B3: 6.29358
Sterimol/B4: 7.48016	Sterimol/L: 17.0873

Surface and Volume Properties
Accessible surface: 645.331	Positive charged surface: 396.384	Negative charged surface: 248.947	Volume: 353
Hydrophobic surface: 543.638	Hydrophilic surface: 101.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.