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MMsINC code: MMs02088178

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)c1ccccc1C

InChI:

InChI=1/C22H22N4O/c1-16-6-2-3-7-19(16)22(27)23-18-10-8-17(9-11-18)20-12-13-21(25-24-20)26-14-4-5-15-26/h2-3,6-13H,4-5,14-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.557 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.7497	SlogP: 4.30452	Reactive groups: 0

Topological Properties
Globularity: 0.0129133	Sterimol/B1: 2.2085	Sterimol/B2: 2.96345	Sterimol/B3: 3.66253
Sterimol/B4: 6.42398	Sterimol/L: 21.3994

Surface and Volume Properties
Accessible surface: 636.362	Positive charged surface: 395.966	Negative charged surface: 235.498	Volume: 354.125
Hydrophobic surface: 551.69	Hydrophilic surface: 84.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.