MMsINC Database Search


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MMsINC code: MMs01058290

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1cc(ccc1)C)C

InChI:

InChI=1/C19H20N2O2/c1-13-6-5-7-14(10-13)11-20-12-16-15-8-3-4-9-17(15)21(2)18(16)19(22)23/h3-10,20H,11-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3306 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.67343	SlogP: 4.36672	Reactive groups: 0

Topological Properties
Globularity: 0.0929918	Sterimol/B1: 2.69199	Sterimol/B2: 3.90341	Sterimol/B3: 4.67042
Sterimol/B4: 7.72742	Sterimol/L: 14.6879

Surface and Volume Properties
Accessible surface: 579.377	Positive charged surface: 370.34	Negative charged surface: 204.162	Volume: 312.5
Hydrophobic surface: 477.139	Hydrophilic surface: 102.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.