MMsINC Database Search


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MMsINC code: MMs03256402

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(CC)c1ccccc1N1CCN(CC1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H25N3O3/c1-3-26-19-7-5-4-6-18(19)22-12-14-23(15-13-22)20(24)21-16-8-10-17(25-2)11-9-16/h4-11H,3,12-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.993 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.62076	SlogP: 3.448	Reactive groups: 0

Topological Properties
Globularity: 0.0496168	Sterimol/B1: 2.05252	Sterimol/B2: 3.51325	Sterimol/B3: 3.93448
Sterimol/B4: 8.41795	Sterimol/L: 19.8031

Surface and Volume Properties
Accessible surface: 656.619	Positive charged surface: 482.693	Negative charged surface: 173.926	Volume: 350.625
Hydrophobic surface: 574.51	Hydrophilic surface: 82.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.