MMsINC Database Search


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MMsINC code: MMs00401356

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCNC(=O)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2352 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.18928	SlogP: 3.17179	Reactive groups: 0

Topological Properties
Globularity: 0.0194467	Sterimol/B1: 2.36983	Sterimol/B2: 3.44358	Sterimol/B3: 3.52928
Sterimol/B4: 8.03999	Sterimol/L: 20.5804

Surface and Volume Properties
Accessible surface: 647.948	Positive charged surface: 418.254	Negative charged surface: 229.694	Volume: 343.25
Hydrophobic surface: 538.269	Hydrophilic surface: 109.679

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.