MMsINC Database Search


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MMsINC code: MMs00104334

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2C)cc1

InChI:

InChI=1/C19H21N3O3/c1-3-25-16-8-6-15(7-9-16)22-12-14(11-17(22)23)19(24)21-18-13(2)5-4-10-20-18/h4-10,14H,3,11-12H2,1-2H3,(H,20,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4811 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.85583	SlogP: 2.78032	Reactive groups: 0

Topological Properties
Globularity: 0.017021	Sterimol/B1: 2.75086	Sterimol/B2: 3.22255	Sterimol/B3: 4.44291
Sterimol/B4: 4.54237	Sterimol/L: 20.671

Surface and Volume Properties
Accessible surface: 623.015	Positive charged surface: 417.925	Negative charged surface: 205.089	Volume: 325.75
Hydrophobic surface: 511.013	Hydrophilic surface: 112.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.