MMsINC Database Search


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MMsINC code: MMs00588170

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O2/c1-13(2)21(25)23-18(16-8-6-14(3)7-9-16)17-11-10-15-5-4-12-22-19(15)20(17)24/h4-13,18,24H,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8067 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.41032	SlogP: 4.20592	Reactive groups: 0

Topological Properties
Globularity: 0.209703	Sterimol/B1: 3.13316	Sterimol/B2: 4.73554	Sterimol/B3: 5.86883
Sterimol/B4: 7.95166	Sterimol/L: 13.3375

Surface and Volume Properties
Accessible surface: 597.531	Positive charged surface: 376.453	Negative charged surface: 215.983	Volume: 338.75
Hydrophobic surface: 482.588	Hydrophilic surface: 114.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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.