MMsINC Database Search


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MMsINC code: MMs00466469

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.265 kcal/mol

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

Topological Properties
Globularity: 0.107641	Sterimol/B1: 2.08401	Sterimol/B2: 2.39695	Sterimol/B3: 6.15933
Sterimol/B4: 7.29619	Sterimol/L: 16.7721

Surface and Volume Properties
Accessible surface: 573.193	Positive charged surface: 396.52	Negative charged surface: 171.188	Volume: 327.75
Hydrophobic surface: 437.729	Hydrophilic surface: 135.464

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.