MMsINC Database Search


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MMsINC code: MMs00849578

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

o1cccc1CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-14-4-7-16(8-5-14)22-13-21-18-11-15(6-9-19(18)22)20-12-17-3-2-10-23-17/h2-11,13,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7018 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.3123	SlogP: 4.80542	Reactive groups: 0

Topological Properties
Globularity: 0.030202	Sterimol/B1: 2.52975	Sterimol/B2: 3.29	Sterimol/B3: 3.39134
Sterimol/B4: 6.62249	Sterimol/L: 18.9938

Surface and Volume Properties
Accessible surface: 579.156	Positive charged surface: 328.263	Negative charged surface: 250.893	Volume: 303.5
Hydrophobic surface: 515.12	Hydrophilic surface: 64.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.