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MMsINC code: MMs00776865

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C22H20N4O2/c1-3-26-18-9-5-4-8-16(18)17-13-15(11-12-19(17)26)24-21(27)22(28)25-20-10-6-7-14(2)23-20/h4-13H,3H2,1-2H3,(H,24,27)(H,23,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.417 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.30771	SlogP: 4.36142	Reactive groups: 0

Topological Properties
Globularity: 0.0172999	Sterimol/B1: 2.38756	Sterimol/B2: 2.60427	Sterimol/B3: 3.47196
Sterimol/B4: 8.08469	Sterimol/L: 19.0488

Surface and Volume Properties
Accessible surface: 660.107	Positive charged surface: 389.067	Negative charged surface: 259.848	Volume: 358.125
Hydrophobic surface: 529.454	Hydrophilic surface: 130.653

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.