MMsINC Database Search


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MMsINC code: MMs00881964

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(c2CCc3c(-c12)cccc3)C(=O)NCC(C)C

InChI:

InChI=1/C16H18N2O2/c1-10(2)9-17-16(19)14-13-8-7-11-5-3-4-6-12(11)15(13)20-18-14/h3-6,10H,7-9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7905 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.98856	SlogP: 2.82594	Reactive groups: 0

Topological Properties
Globularity: 0.0257773	Sterimol/B1: 2.30674	Sterimol/B2: 3.1257	Sterimol/B3: 3.92815
Sterimol/B4: 5.26301	Sterimol/L: 17.3719

Surface and Volume Properties
Accessible surface: 519.703	Positive charged surface: 336.445	Negative charged surface: 183.257	Volume: 268.875
Hydrophobic surface: 407.236	Hydrophilic surface: 112.467

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.