MMsINC Database Search


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MMsINC code: MMs00175026

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(CCC)C

InChI:

InChI=1/C18H20N2O2/c1-3-6-12(2)19-16(21)11-20-15-10-5-8-13-7-4-9-14(17(13)15)18(20)22/h4-5,7-10,12H,3,6,11H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8255 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -5.02524	SlogP: 3.1048	Reactive groups: 0

Topological Properties
Globularity: 0.051549	Sterimol/B1: 3.22614	Sterimol/B2: 3.54893	Sterimol/B3: 3.65115
Sterimol/B4: 6.35877	Sterimol/L: 16.4472

Surface and Volume Properties
Accessible surface: 561.993	Positive charged surface: 351.526	Negative charged surface: 200.206	Volume: 298.5
Hydrophobic surface: 442.539	Hydrophilic surface: 119.454

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.