MMsINC Database Search


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MMsINC code: MMs00885337

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

OCCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8279 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.53982	SlogP: 4.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0365194	Sterimol/B1: 3.08387	Sterimol/B2: 3.27363	Sterimol/B3: 5.20893
Sterimol/B4: 6.72188	Sterimol/L: 19.1368

Surface and Volume Properties
Accessible surface: 650.016	Positive charged surface: 432.54	Negative charged surface: 212.301	Volume: 360.375
Hydrophobic surface: 524.018	Hydrophilic surface: 125.998

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.