MMsINC Database Search


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MMsINC code: MMs00803275

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H20N2O2/c1-3-22-13-17(15-9-5-7-11-19(15)22)16-12-20(24)23(21(16)25)18-10-6-4-8-14(18)2/h4-11,13,16H,3,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2306 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.27457	SlogP: 4.28312	Reactive groups: 0

Topological Properties
Globularity: 0.0905751	Sterimol/B1: 2.52708	Sterimol/B2: 3.5339	Sterimol/B3: 4.13588
Sterimol/B4: 7.94454	Sterimol/L: 15.9894

Surface and Volume Properties
Accessible surface: 576.388	Positive charged surface: 325.239	Negative charged surface: 245.473	Volume: 332.625
Hydrophobic surface: 484.8	Hydrophilic surface: 91.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.