MMsINC Database Search


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MMsINC code: MMs03110051

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc(NCc2cc(ccc2)C)ccn1

InChI:

InChI=1/C19H19N3O/c1-14-5-3-6-15(11-14)13-21-18-9-10-20-19(22-18)16-7-4-8-17(12-16)23-2/h3-12H,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7265 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.37332	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0454833	Sterimol/B1: 2.263	Sterimol/B2: 3.08766	Sterimol/B3: 6.0006
Sterimol/B4: 7.10105	Sterimol/L: 19.0043

Surface and Volume Properties
Accessible surface: 600.658	Positive charged surface: 402.868	Negative charged surface: 192.326	Volume: 311.625
Hydrophobic surface: 534.786	Hydrophilic surface: 65.872

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.