MMsINC Database Search


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MMsINC code: MMs02688454

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H18N2O/c1-11(2)13-5-7-14(8-6-13)16(19)18-15-9-4-12(3)10-17-15/h4-11H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5942 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.07282	SlogP: 3.76572	Reactive groups: 0

Topological Properties
Globularity: 0.0266268	Sterimol/B1: 3.57286	Sterimol/B2: 3.67212	Sterimol/B3: 4.03389
Sterimol/B4: 4.06806	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 524.804	Positive charged surface: 336.455	Negative charged surface: 188.349	Volume: 265.625
Hydrophobic surface: 430.089	Hydrophilic surface: 94.715

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.