MMsINC Database Search


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MMsINC code: MMs00075316

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C21H22N2O2/c1-3-5-18(24)23-19(16-9-7-14(2)8-10-16)17-12-11-15-6-4-13-22-20(15)21(17)25/h4,6-13,19,25H,3,5H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3454 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.72377	SlogP: 4.35002	Reactive groups: 0

Topological Properties
Globularity: 0.134628	Sterimol/B1: 2.50792	Sterimol/B2: 3.93064	Sterimol/B3: 4.06836
Sterimol/B4: 10.16	Sterimol/L: 16.6811

Surface and Volume Properties
Accessible surface: 613.021	Positive charged surface: 397.853	Negative charged surface: 210.19	Volume: 337.5
Hydrophobic surface: 510.544	Hydrophilic surface: 102.477

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.