MMsINC Database Search


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MMsINC code: MMs00732221

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C1N(C(=O)CC1Cc1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO2/c1-13-4-6-18(7-5-13)21-19(22)12-17(20(21)23)11-16-9-14(2)8-15(3)10-16/h4-10,17H,11-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3294 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.90666	SlogP: 3.73403	Reactive groups: 0

Topological Properties
Globularity: 0.0658932	Sterimol/B1: 2.98553	Sterimol/B2: 3.74276	Sterimol/B3: 3.87817
Sterimol/B4: 7.17286	Sterimol/L: 16.7429

Surface and Volume Properties
Accessible surface: 575.016	Positive charged surface: 345.913	Negative charged surface: 229.103	Volume: 315.25
Hydrophobic surface: 518.012	Hydrophilic surface: 57.004

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.