MMsINC Database Search


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MMsINC code: MMs00238977

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)Nc1ccc(N(C)C)cc1)C(OCC)=O

InChI:

InChI=1/C19H21N3O4/c1-4-25-19(24)16-11-17-15(9-10-26-17)22(16)12-18(23)20-13-5-7-14(8-6-13)21(2)3/h5-11H,4,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5454 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.92194	SlogP: 3.3821	Reactive groups: 0

Topological Properties
Globularity: 0.120571	Sterimol/B1: 2.55305	Sterimol/B2: 3.41011	Sterimol/B3: 4.96947
Sterimol/B4: 10.5798	Sterimol/L: 15.5846

Surface and Volume Properties
Accessible surface: 614.603	Positive charged surface: 413.536	Negative charged surface: 201.067	Volume: 339.125
Hydrophobic surface: 508.402	Hydrophilic surface: 106.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.