MMsINC Database Search


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MMsINC code: MMs03338216

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1ccc(cc1NC(=O)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C18H21NO2/c1-3-13(2)15-9-10-17(20)16(12-15)19-18(21)11-14-7-5-4-6-8-14/h4-10,12-13,20H,3,11H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7975 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.07397	SlogP: 4.08687	Reactive groups: 0

Topological Properties
Globularity: 0.0919937	Sterimol/B1: 2.12127	Sterimol/B2: 3.11374	Sterimol/B3: 4.59276
Sterimol/B4: 8.83284	Sterimol/L: 13.9284

Surface and Volume Properties
Accessible surface: 562.134	Positive charged surface: 367.376	Negative charged surface: 194.759	Volume: 294.5
Hydrophobic surface: 441.008	Hydrophilic surface: 121.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.