MMsINC Database Search


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MMsINC code: MMs00305606

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C21H22N2O3/c1-12-5-7-18(13(2)9-12)23-14(3)21(15(4)24)17-10-16(6-8-19(17)23)26-11-20(22)25/h5-10H,11H2,1-4H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.333 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.98164	SlogP: 3.62246	Reactive groups: 0

Topological Properties
Globularity: 0.0788619	Sterimol/B1: 2.53249	Sterimol/B2: 3.57561	Sterimol/B3: 4.84988
Sterimol/B4: 9.38893	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 620.894	Positive charged surface: 376.564	Negative charged surface: 239.3	Volume: 345.5
Hydrophobic surface: 463.32	Hydrophilic surface: 157.574

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