MMsINC Database Search


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MMsINC code: MMs01524943

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccccc1CNC(=O)Cc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9283 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.3586	SlogP: 3.43731	Reactive groups: 0

Topological Properties
Globularity: 0.0318176	Sterimol/B1: 2.60391	Sterimol/B2: 3.92217	Sterimol/B3: 4.31324
Sterimol/B4: 5.47374	Sterimol/L: 17.1975

Surface and Volume Properties
Accessible surface: 578.271	Positive charged surface: 391.312	Negative charged surface: 186.958	Volume: 296.625
Hydrophobic surface: 530.705	Hydrophilic surface: 47.566

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.