MMsINC Database Search


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MMsINC code: MMs01794816

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CCCCC

InChI:

InChI=1/C19H23N3O2/c1-2-3-6-9-21-12-18(23)22-11-16-14(10-17(22)19(21)24)13-7-4-5-8-15(13)20-16/h4-5,7-8,17,20H,2-3,6,9-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0249 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.82655	SlogP: 2.71997	Reactive groups: 0

Topological Properties
Globularity: 0.0435985	Sterimol/B1: 2.80653	Sterimol/B2: 3.64305	Sterimol/B3: 4.28584
Sterimol/B4: 7.03393	Sterimol/L: 17.7298

Surface and Volume Properties
Accessible surface: 584.761	Positive charged surface: 404.556	Negative charged surface: 175.832	Volume: 318.25
Hydrophobic surface: 454.571	Hydrophilic surface: 130.19

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.