MMsINC Database Search


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MMsINC code: MMs00533695

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CCNC(=O)\C=C\c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO2/c1-15-8-10-18(14-16(15)2)22-13-12-20-19(21)11-9-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.701 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.82939	SlogP: 3.51184	Reactive groups: 0

Topological Properties
Globularity: 0.0344788	Sterimol/B1: 2.57379	Sterimol/B2: 3.60899	Sterimol/B3: 4.58172
Sterimol/B4: 6.14721	Sterimol/L: 19.2965

Surface and Volume Properties
Accessible surface: 605.242	Positive charged surface: 360.489	Negative charged surface: 244.753	Volume: 310.75
Hydrophobic surface: 551.082	Hydrophilic surface: 54.16

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.