MMsINC Database Search


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MMsINC code: MMs02819054

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C/1CCCC\C\1=C/c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H19NO/c1-12-15(11-13-7-3-6-10-17(13)19)14-8-4-5-9-16(14)18(12)2/h4-5,8-9,11H,3,6-7,10H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7443 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.33217	SlogP: 4.37242	Reactive groups: 1

Topological Properties
Globularity: 0.115933	Sterimol/B1: 1.969	Sterimol/B2: 3.64412	Sterimol/B3: 3.92159
Sterimol/B4: 8.53111	Sterimol/L: 12.7634

Surface and Volume Properties
Accessible surface: 484.518	Positive charged surface: 317.575	Negative charged surface: 164.348	Volume: 266.375
Hydrophobic surface: 443.118	Hydrophilic surface: 41.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.