MMsINC Database Search


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MMsINC code: MMs02029073

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)NCCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C19H21N3O2/c1-2-24-17-8-6-15(7-9-17)13-19(23)20-11-10-16-14-22-12-4-3-5-18(22)21-16/h3-9,12,14H,2,10-11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2625 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.1832	SlogP: 2.68064	Reactive groups: 0

Topological Properties
Globularity: 0.0421665	Sterimol/B1: 2.4208	Sterimol/B2: 3.19341	Sterimol/B3: 4.43237
Sterimol/B4: 6.44325	Sterimol/L: 20.9627

Surface and Volume Properties
Accessible surface: 641.824	Positive charged surface: 423.3	Negative charged surface: 218.524	Volume: 325.375
Hydrophobic surface: 537.219	Hydrophilic surface: 104.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.