MMsINC Database Search


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MMsINC code: MMs00618797

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(C)c1cc([nH]c1N1CCCC1)-c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-12(19)14-11-15(13-7-3-2-4-8-13)17-16(14)18-9-5-6-10-18/h2-4,7-8,11,17H,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.099 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.3266	SlogP: 3.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0656855	Sterimol/B1: 2.21838	Sterimol/B2: 3.27854	Sterimol/B3: 3.47632
Sterimol/B4: 9.04446	Sterimol/L: 13.8201

Surface and Volume Properties
Accessible surface: 502.796	Positive charged surface: 317.779	Negative charged surface: 185.017	Volume: 264.25
Hydrophobic surface: 442.061	Hydrophilic surface: 60.735

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.