MMsINC Database Search


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MMsINC code: MMs01015316

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-16(17-9-4-2-5-10-17)22-20(24)15-23-14-8-13-19(23)21(25)18-11-6-3-7-12-18/h2-14,16H,15H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0733 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.21552	SlogP: 3.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0871658	Sterimol/B1: 2.32635	Sterimol/B2: 4.02818	Sterimol/B3: 5.20471
Sterimol/B4: 7.03891	Sterimol/L: 16.2655

Surface and Volume Properties
Accessible surface: 618.157	Positive charged surface: 344.404	Negative charged surface: 273.753	Volume: 336
Hydrophobic surface: 532.235	Hydrophilic surface: 85.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.