MMsINC Database Search


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MMsINC code: MMs02194915

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C19H17N3O/c1-2-14-6-11-17(21-13-14)15-7-9-16(10-8-15)19(23)22-18-5-3-4-12-20-18/h3-13H,2H2,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4388 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.22072	SlogP: 3.95827	Reactive groups: 0

Topological Properties
Globularity: 0.00856127	Sterimol/B1: 2.02068	Sterimol/B2: 3.43248	Sterimol/B3: 3.65861
Sterimol/B4: 4.36624	Sterimol/L: 20.4994

Surface and Volume Properties
Accessible surface: 584.322	Positive charged surface: 358.003	Negative charged surface: 219.831	Volume: 301.625
Hydrophobic surface: 490.443	Hydrophilic surface: 93.879

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.