MMsINC Database Search


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MMsINC code: MMs01785890

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCCC

InChI:

InChI=1/C19H23N3O2/c1-3-4-9-21-11-17(23)22-12(2)18-14(10-16(22)19(21)24)13-7-5-6-8-15(13)20-18/h5-8,12,16,20H,3-4,9-11H2,1-2H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7481 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.63854	SlogP: 2.71997	Reactive groups: 0

Topological Properties
Globularity: 0.058732	Sterimol/B1: 2.91787	Sterimol/B2: 3.43203	Sterimol/B3: 4.40219
Sterimol/B4: 7.66376	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 575.225	Positive charged surface: 381.73	Negative charged surface: 188.301	Volume: 320.375
Hydrophobic surface: 441.014	Hydrophilic surface: 134.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.