MMsINC Database Search


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MMsINC code: MMs00843348

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC

InChI:

InChI=1/C14H18N2O2/c1-10-3-5-11(6-4-10)9-16-12(14(18)15-2)7-8-13(16)17/h3-6,12H,7-9H2,1-2H3,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8053 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.30404	SlogP: 1.49842	Reactive groups: 0

Topological Properties
Globularity: 0.119229	Sterimol/B1: 2.77556	Sterimol/B2: 3.94382	Sterimol/B3: 4.5802
Sterimol/B4: 6.11627	Sterimol/L: 13.4725

Surface and Volume Properties
Accessible surface: 484.514	Positive charged surface: 337.865	Negative charged surface: 146.649	Volume: 249.25
Hydrophobic surface: 404.899	Hydrophilic surface: 79.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.