MMsINC Database Search


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MMsINC code: MMs02990227

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2ccccc2C)cc1C(C)C

InChI:

InChI=1/C18H21NO2/c1-11(2)15-10-16(13(4)9-17(15)20)19-18(21)14-8-6-5-7-12(14)3/h5-11,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7725 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.81822	SlogP: 4.38474	Reactive groups: 0

Topological Properties
Globularity: 0.0610748	Sterimol/B1: 2.35419	Sterimol/B2: 2.73091	Sterimol/B3: 4.42904
Sterimol/B4: 8.23503	Sterimol/L: 14.7478

Surface and Volume Properties
Accessible surface: 537.61	Positive charged surface: 337.204	Negative charged surface: 200.406	Volume: 292.125
Hydrophobic surface: 435.441	Hydrophilic surface: 102.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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.