MMsINC Database Search


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MMsINC code: MMs02344753

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(c1cc(C)c(cc1C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C17H17NO2/c1-10-8-12(3)15(9-11(10)2)16(19)13-6-4-5-7-14(13)17(18)20/h4-9H,1-3H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8773 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.13157	SlogP: 2.94176	Reactive groups: 0

Topological Properties
Globularity: 0.21718	Sterimol/B1: 3.45686	Sterimol/B2: 4.09909	Sterimol/B3: 5.11716
Sterimol/B4: 6.13669	Sterimol/L: 13.2238

Surface and Volume Properties
Accessible surface: 492.107	Positive charged surface: 290.16	Negative charged surface: 201.946	Volume: 268.625
Hydrophobic surface: 393.251	Hydrophilic surface: 98.856

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.