MMsINC Database Search


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MMsINC code: MMs00152056

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1cc(N2C(=O)C(N3CCN(CC3)c3ncccc3)CC2=O)ccc1

InChI:

InChI=1/C20H22N4O3/c1-27-16-6-4-5-15(13-16)24-19(25)14-17(20(24)26)22-9-11-23(12-10-22)18-7-2-3-8-21-18/h2-8,13,17H,9-12,14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.445 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -2.77103	SlogP: 1.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0746946	Sterimol/B1: 2.45167	Sterimol/B2: 3.76819	Sterimol/B3: 4.05293
Sterimol/B4: 8.51789	Sterimol/L: 17.4274

Surface and Volume Properties
Accessible surface: 621.72	Positive charged surface: 439.014	Negative charged surface: 182.706	Volume: 348
Hydrophobic surface: 524.7	Hydrophilic surface: 97.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.