MMsINC Database Search


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MMsINC code: MMs01393058

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccccc1C(NC(=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C18H21NO2/c1-12-9-10-13(2)16(11-12)18(20)19-14(3)15-7-5-6-8-17(15)21-4/h5-11,14H,1-4H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5344 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.62434	SlogP: 3.89854	Reactive groups: 0

Topological Properties
Globularity: 0.0671849	Sterimol/B1: 2.5067	Sterimol/B2: 3.27748	Sterimol/B3: 4.11537
Sterimol/B4: 7.6008	Sterimol/L: 14.9528

Surface and Volume Properties
Accessible surface: 549.326	Positive charged surface: 357.411	Negative charged surface: 191.915	Volume: 293.625
Hydrophobic surface: 507.47	Hydrophilic surface: 41.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.