MMsINC Database Search


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MMsINC code: MMs00967365

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC(CC)C)Cc1cccnc1

InChI:

InChI=1/C19H21N3O2/c1-3-13(2)21-18(23)16-8-4-7-15-12-22(19(24)17(15)16)11-14-6-5-9-20-10-14/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1292 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.0595	SlogP: 3.2987	Reactive groups: 0

Topological Properties
Globularity: 0.11063	Sterimol/B1: 2.13806	Sterimol/B2: 3.58677	Sterimol/B3: 5.96064
Sterimol/B4: 7.06001	Sterimol/L: 15.5871

Surface and Volume Properties
Accessible surface: 591.482	Positive charged surface: 414.162	Negative charged surface: 177.32	Volume: 322.5
Hydrophobic surface: 473.972	Hydrophilic surface: 117.51

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.