MMsINC Database Search


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MMsINC code: MMs00767188

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(CCN2CCN(CC2)CC(=O)N)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H22N4O3/c21-17(25)13-23-9-7-22(8-10-23)11-12-24-19(26)15-5-1-3-14-4-2-6-16(18(14)15)20(24)27/h1-6H,7-13H2,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.787 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.03579	SlogP: 0.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0297528	Sterimol/B1: 2.6122	Sterimol/B2: 2.919	Sterimol/B3: 3.7631
Sterimol/B4: 7.16288	Sterimol/L: 19.1919

Surface and Volume Properties
Accessible surface: 612.689	Positive charged surface: 417.352	Negative charged surface: 184.266	Volume: 342.5
Hydrophobic surface: 447.362	Hydrophilic surface: 165.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00767189
CHEMBRIDGE-ZINC04276225