MMsINC Database Search


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MMsINC code: MMs00328576

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(NCCc1nc2cc(NC(=O)CC)ccc2n1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8013 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.91713	SlogP: 3.25347	Reactive groups: 0

Topological Properties
Globularity: 0.0319865	Sterimol/B1: 1.969	Sterimol/B2: 3.6236	Sterimol/B3: 3.67049
Sterimol/B4: 8.51429	Sterimol/L: 20.9073

Surface and Volume Properties
Accessible surface: 662.383	Positive charged surface: 434.957	Negative charged surface: 227.426	Volume: 347.75
Hydrophobic surface: 527.805	Hydrophilic surface: 134.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.