MMsINC Database Search


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MMsINC code: MMs00280868

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

OC(Cn1ccnc1C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H19N3O/c1-14-20-10-11-21(14)12-15(23)13-22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-11,15,23H,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4864 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.49779	SlogP: 3.89332	Reactive groups: 0

Topological Properties
Globularity: 0.0828987	Sterimol/B1: 3.03432	Sterimol/B2: 3.92932	Sterimol/B3: 4.10019
Sterimol/B4: 7.81748	Sterimol/L: 13.6095

Surface and Volume Properties
Accessible surface: 544.117	Positive charged surface: 331.082	Negative charged surface: 202.612	Volume: 307.375
Hydrophobic surface: 496.724	Hydrophilic surface: 47.393

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.