MMsINC Database Search


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MMsINC code: MMs02095154

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O1C(CN(CC1C)C=1n2cc(nc2N=C(C=1)C)-c1ccccc1)C

InChI:

InChI=1/C19H22N4O/c1-13-9-18(22-10-14(2)24-15(3)11-22)23-12-17(21-19(23)20-13)16-7-5-4-6-8-16/h4-9,12,14-15H,10-11H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.206 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.96299	SlogP: 3.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0976559	Sterimol/B1: 2.25365	Sterimol/B2: 3.93137	Sterimol/B3: 4.54087
Sterimol/B4: 9.0817	Sterimol/L: 15.9782

Surface and Volume Properties
Accessible surface: 584.469	Positive charged surface: 383.633	Negative charged surface: 200.835	Volume: 325.125
Hydrophobic surface: 465.042	Hydrophilic surface: 119.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.