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MMsINC code: MMs03117579

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCc1ccccc1)c1nccnc1

InChI:

InChI=1/C22H22N4O2/c27-21(25-15-18-7-3-1-4-8-18)11-14-26(17-19-9-5-2-6-10-19)22(28)20-16-23-12-13-24-20/h1-10,12-13,16H,11,14-15,17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.13 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -2.65195	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 0.0569295	Sterimol/B1: 3.02186	Sterimol/B2: 4.15339	Sterimol/B3: 4.29779
Sterimol/B4: 7.62227	Sterimol/L: 18.7479

Surface and Volume Properties
Accessible surface: 654.134	Positive charged surface: 429.701	Negative charged surface: 224.433	Volume: 366.875
Hydrophobic surface: 559.155	Hydrophilic surface: 94.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.