MMsINC Database Search


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MMsINC code: MMs02317166

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

Oc1c(cccc1C(=O)N(C)C)C1CCCCC1

InChI:

InChI=1/C15H21NO2/c1-16(2)15(18)13-10-6-9-12(14(13)17)11-7-4-3-5-8-11/h6,9-11,17H,3-5,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7455 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.6976	SlogP: 3.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0887575	Sterimol/B1: 2.46488	Sterimol/B2: 3.5444	Sterimol/B3: 3.94612
Sterimol/B4: 5.98309	Sterimol/L: 15.0213

Surface and Volume Properties
Accessible surface: 486.489	Positive charged surface: 381.248	Negative charged surface: 105.241	Volume: 258
Hydrophobic surface: 421.8	Hydrophilic surface: 64.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.