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MMsINC code: MMs01390361

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C(C)c1ccc(N2CCN(CC2)C(=O)c2cc3nc[nH]c3cc2)cc1

InChI:

InChI=1/C20H20N4O2/c1-14(25)15-2-5-17(6-3-15)23-8-10-24(11-9-23)20(26)16-4-7-18-19(12-16)22-13-21-18/h2-7,12-13H,8-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.935 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.02758	SlogP: 2.7279	Reactive groups: 0

Topological Properties
Globularity: 0.0551	Sterimol/B1: 2.23284	Sterimol/B2: 3.44856	Sterimol/B3: 4.12704
Sterimol/B4: 7.37194	Sterimol/L: 17.6472

Surface and Volume Properties
Accessible surface: 597.946	Positive charged surface: 392.769	Negative charged surface: 205.177	Volume: 331.375
Hydrophobic surface: 458.6	Hydrophilic surface: 139.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.