MMsINC Database Search


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MMsINC code: MMs02354986

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C(C)C)C(=O)Cc1c2cc(ccc2[nH]c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8204 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.51217	SlogP: 4.63739	Reactive groups: 1

Topological Properties
Globularity: 0.0544161	Sterimol/B1: 2.21534	Sterimol/B2: 2.97017	Sterimol/B3: 3.58748
Sterimol/B4: 8.80706	Sterimol/L: 15.8417

Surface and Volume Properties
Accessible surface: 591.13	Positive charged surface: 343.283	Negative charged surface: 232.915	Volume: 315.625
Hydrophobic surface: 499.651	Hydrophilic surface: 91.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.