MMsINC Database Search


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MMsINC code: MMs01147499

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1c2cc(n(c2cc1C)CC(C)=C)C(=O)NC1CC1

InChI:

InChI=1/C15H18N2O2/c1-9(2)8-17-12-6-10(3)19-14(12)7-13(17)15(18)16-11-4-5-11/h6-7,11H,1,4-5,8H2,2-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6194 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.81424	SlogP: 3.27742	Reactive groups: 0

Topological Properties
Globularity: 0.0715135	Sterimol/B1: 3.24035	Sterimol/B2: 3.41211	Sterimol/B3: 4.11171
Sterimol/B4: 5.86682	Sterimol/L: 14.7686

Surface and Volume Properties
Accessible surface: 490.707	Positive charged surface: 298.164	Negative charged surface: 192.543	Volume: 262.125
Hydrophobic surface: 367.24	Hydrophilic surface: 123.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.