MMsINC Database Search


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MMsINC code: MMs01787601

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C(C)C)C1=O)C

InChI:

InChI=1/C19H23N3O3/c1-11(2)21-10-16(23)22-8-7-13-14-9-12(25-4)5-6-15(14)20-17(13)19(22,3)18(21)24/h5-6,9,11,20H,7-8,10H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.295 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.29914	SlogP: 2.33847	Reactive groups: 0

Topological Properties
Globularity: 0.107604	Sterimol/B1: 3.08648	Sterimol/B2: 4.05708	Sterimol/B3: 4.18825
Sterimol/B4: 6.59216	Sterimol/L: 16.7765

Surface and Volume Properties
Accessible surface: 574.004	Positive charged surface: 397.317	Negative charged surface: 170.907	Volume: 328.625
Hydrophobic surface: 438.135	Hydrophilic surface: 135.869

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.