MMsINC Database Search


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MMsINC code: MMs01387026

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C22H22N4O/c1-15-21(16(2)26(25-15)18-8-4-3-5-9-18)22(27)23-13-12-17-14-24-20-11-7-6-10-19(17)20/h3-11,14,24H,12-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.581 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -4.43097	SlogP: 3.94291	Reactive groups: 0

Topological Properties
Globularity: 0.0339872	Sterimol/B1: 2.13832	Sterimol/B2: 3.2564	Sterimol/B3: 4.24232
Sterimol/B4: 8.92919	Sterimol/L: 19.5151

Surface and Volume Properties
Accessible surface: 659.448	Positive charged surface: 383.152	Negative charged surface: 271.924	Volume: 359.5
Hydrophobic surface: 556.052	Hydrophilic surface: 103.396

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