MMsINC Database Search


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MMsINC code: MMs01558701

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

OC=1CC(C\C(=N/C(C)C)\C=1C(=O)CC)c1ccccc1

InChI:

InChI=1/C18H23NO2/c1-4-16(20)18-15(19-12(2)3)10-14(11-17(18)21)13-8-6-5-7-9-13/h5-9,12,14,21H,4,10-11H2,1-3H3/b19-15+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4361 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.01766	SlogP: 4.2046	Reactive groups: 1

Topological Properties
Globularity: 0.116985	Sterimol/B1: 3.70809	Sterimol/B2: 3.77598	Sterimol/B3: 3.80983
Sterimol/B4: 7.42391	Sterimol/L: 15.4163

Surface and Volume Properties
Accessible surface: 556.822	Positive charged surface: 347.216	Negative charged surface: 209.606	Volume: 298.5
Hydrophobic surface: 429.127	Hydrophilic surface: 127.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01558702 ENAMINE-ZINC04864102	MMs01558704 ENAMINE-ZINC04864102	MMs01558703 ENAMINE-ZINC04864102
MMs01558705 ENAMINE-ZINC04864102