MMsINC Database Search


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MMsINC code: MMs00974125

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(Cc2ccccc2)C(Nc2nc(ccc2)C)c2c1cccc2

InChI:

InChI=1/C21H19N3O/c1-15-8-7-13-19(22-15)23-20-17-11-5-6-12-18(17)21(25)24(20)14-16-9-3-2-4-10-16/h2-13,20H,14H2,1H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4538 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.15336	SlogP: 4.51862	Reactive groups: 0

Topological Properties
Globularity: 0.189049	Sterimol/B1: 2.26513	Sterimol/B2: 3.1934	Sterimol/B3: 5.84706
Sterimol/B4: 8.6312	Sterimol/L: 14.2865

Surface and Volume Properties
Accessible surface: 564.404	Positive charged surface: 323.782	Negative charged surface: 240.622	Volume: 329.75
Hydrophobic surface: 501.028	Hydrophilic surface: 63.376

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.