MMsINC Database Search


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MMsINC code: MMs01605565

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(N(CCC)CC(=O)Nc1ccccc1C)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C20H22N4O2/c1-3-11-24(14-19(25)22-16-9-5-4-8-15(16)2)20(26)17-13-23-12-7-6-10-18(23)21-17/h4-10,12-13H,3,11,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5763 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.49466	SlogP: 3.17992	Reactive groups: 0

Topological Properties
Globularity: 0.137405	Sterimol/B1: 3.6752	Sterimol/B2: 4.12652	Sterimol/B3: 4.72778
Sterimol/B4: 8.98193	Sterimol/L: 14.6717

Surface and Volume Properties
Accessible surface: 606.663	Positive charged surface: 368.277	Negative charged surface: 238.386	Volume: 346.125
Hydrophobic surface: 508.426	Hydrophilic surface: 98.237

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.