MMsINC Database Search


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MMsINC code: MMs01738325

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.172 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.1737	SlogP: 2.34007	Reactive groups: 0

Topological Properties
Globularity: 0.114482	Sterimol/B1: 2.21867	Sterimol/B2: 2.81248	Sterimol/B3: 5.24691
Sterimol/B4: 8.68304	Sterimol/L: 16.3302

Surface and Volume Properties
Accessible surface: 579.725	Positive charged surface: 419.522	Negative charged surface: 154.836	Volume: 325
Hydrophobic surface: 463.81	Hydrophilic surface: 115.915

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.