MMsINC Database Search


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MMsINC code: MMs01205962

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)C(=O)NC(C)(C)C

InChI:

InChI=1/C20H25N3O3/c1-20(2,3)21-19(24)23-10-9-22-8-4-5-15(22)18(23)14-6-7-16-17(13-14)26-12-11-25-16/h4-8,13,18H,9-12H2,1-3H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.984 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.90436	SlogP: 3.5343	Reactive groups: 0

Topological Properties
Globularity: 0.137945	Sterimol/B1: 2.73062	Sterimol/B2: 3.03377	Sterimol/B3: 5.0253
Sterimol/B4: 10.0916	Sterimol/L: 13.6087

Surface and Volume Properties
Accessible surface: 594.846	Positive charged surface: 443.801	Negative charged surface: 151.045	Volume: 344.375
Hydrophobic surface: 495.613	Hydrophilic surface: 99.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.