MMsINC Database Search


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MMsINC code: MMs01511396

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C18H21NO2/c1-13-10-14(2)12-16(11-13)19-18(20)9-6-15-4-7-17(21-3)8-5-15/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8293 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.29648	SlogP: 3.88331	Reactive groups: 0

Topological Properties
Globularity: 0.0272576	Sterimol/B1: 2.40193	Sterimol/B2: 3.23917	Sterimol/B3: 3.366
Sterimol/B4: 7.05393	Sterimol/L: 18.8483

Surface and Volume Properties
Accessible surface: 578.067	Positive charged surface: 390.665	Negative charged surface: 187.402	Volume: 296.25
Hydrophobic surface: 525.678	Hydrophilic surface: 52.389

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.