MMsINC Database Search


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MMsINC code: MMs03429075

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(CC=1C(CC)=C(NC(=O)C=1N)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H22N2O2/c1-5-14-12(4)19-17(20)16(18)15(14)9-21-13-7-10(2)6-11(3)8-13/h6-8H,5,9,18H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.063 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.08773	SlogP: 2.70884	Reactive groups: 0

Topological Properties
Globularity: 0.147458	Sterimol/B1: 1.969	Sterimol/B2: 3.01664	Sterimol/B3: 6.36192
Sterimol/B4: 6.49873	Sterimol/L: 14.3342

Surface and Volume Properties
Accessible surface: 546.453	Positive charged surface: 344.075	Negative charged surface: 202.378	Volume: 293.375
Hydrophobic surface: 401.293	Hydrophilic surface: 145.16

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