MMsINC Database Search


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MMsINC code: MMs01379120

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(=O)c1cc(n(C)c1C)C)c1cc2CCCc2cc1

InChI:

InChI=1/C18H21NO2/c1-12-9-17(13(2)19(12)3)18(20)11-21-16-8-7-14-5-4-6-15(14)10-16/h7-10H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5197 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.85954	SlogP: 3.75148	Reactive groups: 0

Topological Properties
Globularity: 0.0125003	Sterimol/B1: 2.24144	Sterimol/B2: 2.60119	Sterimol/B3: 2.88527
Sterimol/B4: 6.97511	Sterimol/L: 17.7094

Surface and Volume Properties
Accessible surface: 562.339	Positive charged surface: 381.309	Negative charged surface: 181.031	Volume: 295
Hydrophobic surface: 514.872	Hydrophilic surface: 47.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.