MMsINC Database Search


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MMsINC code: MMs00098378

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2/c1-13-7-9-16(10-8-13)20(21-14(2)22)19-17-6-4-3-5-15(17)11-12-18(19)23/h3-12,20,23H,1-2H3,(H,21,22)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3532 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.29612	SlogP: 4.17482	Reactive groups: 0

Topological Properties
Globularity: 0.276827	Sterimol/B1: 2.84262	Sterimol/B2: 4.52977	Sterimol/B3: 4.76585
Sterimol/B4: 8.40338	Sterimol/L: 13.4862

Surface and Volume Properties
Accessible surface: 546.496	Positive charged surface: 303.726	Negative charged surface: 234.522	Volume: 307.5
Hydrophobic surface: 488.99	Hydrophilic surface: 57.506

Pharmacophoric Properties
Hydrogen bond donors: 2	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.