MMsINC Database Search


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MMsINC code: MMs00065736

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

OC(C(=O)Nc1ncccc1)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N2O2/c1-15-6-10-17(11-7-15)21(25,18-12-8-16(2)9-13-18)20(24)23-19-5-3-4-14-22-19/h3-14,25H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.02 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.92119	SlogP: 3.88454	Reactive groups: 0

Topological Properties
Globularity: 0.188345	Sterimol/B1: 2.37928	Sterimol/B2: 3.24043	Sterimol/B3: 4.74111
Sterimol/B4: 11.2018	Sterimol/L: 15.111

Surface and Volume Properties
Accessible surface: 596.786	Positive charged surface: 369.278	Negative charged surface: 227.508	Volume: 331.375
Hydrophobic surface: 538.813	Hydrophilic surface: 57.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.