MMsINC Database Search


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MMsINC code: MMs01786544

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCC

InChI:

InChI=1/C19H23N3O2/c1-3-4-10-21-12-16(23)22-11-9-14-13-7-5-6-8-15(13)20-17(14)19(22,2)18(21)24/h5-8,20H,3-4,9-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.63854	SlogP: 2.72157	Reactive groups: 0

Topological Properties
Globularity: 0.156892	Sterimol/B1: 2.77454	Sterimol/B2: 2.92134	Sterimol/B3: 5.47453
Sterimol/B4: 8.0841	Sterimol/L: 14.5018

Surface and Volume Properties
Accessible surface: 567.055	Positive charged surface: 386.103	Negative charged surface: 175.56	Volume: 319.125
Hydrophobic surface: 459.642	Hydrophilic surface: 107.413

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