MMsINC Database Search


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MMsINC code: MMs02918758

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-3-17(14-9-6-5-7-10-14)19-18(20)15-11-8-12-16(13-15)21-4-2/h5-13,17H,3-4H2,1-2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8228 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.20548	SlogP: 4.0619	Reactive groups: 0

Topological Properties
Globularity: 0.052254	Sterimol/B1: 2.1691	Sterimol/B2: 2.37619	Sterimol/B3: 4.63049
Sterimol/B4: 7.37155	Sterimol/L: 17.6086

Surface and Volume Properties
Accessible surface: 556.252	Positive charged surface: 346.943	Negative charged surface: 209.31	Volume: 295.875
Hydrophobic surface: 484.43	Hydrophilic surface: 71.822

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.