MMsINC Database Search


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MMsINC code: MMs02612383

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

Oc1ccccc1C(=O)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C20H19N3O3/c24-18-4-2-1-3-16(18)20(26)23-11-9-22(10-12-23)19(25)15-6-5-14-7-8-21-17(14)13-15/h1-8,13,21,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.406 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.33629	SlogP: 2.4717	Reactive groups: 0

Topological Properties
Globularity: 0.0989133	Sterimol/B1: 2.31576	Sterimol/B2: 2.98285	Sterimol/B3: 5.05476
Sterimol/B4: 7.92573	Sterimol/L: 14.883

Surface and Volume Properties
Accessible surface: 583.733	Positive charged surface: 354.943	Negative charged surface: 222.843	Volume: 326.5
Hydrophobic surface: 428.925	Hydrophilic surface: 154.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.