MMsINC Database Search


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MMsINC code: MMs01034436

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1c(cccc1C)C)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H20N4O/c1-16-9-8-10-17(2)20(16)24-21(27)19-15-23-26(18-11-4-3-5-12-18)22(19)25-13-6-7-14-25/h3-15H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.811 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.30207	SlogP: 4.53214	Reactive groups: 0

Topological Properties
Globularity: 0.101801	Sterimol/B1: 2.46806	Sterimol/B2: 2.47237	Sterimol/B3: 6.36076
Sterimol/B4: 7.61654	Sterimol/L: 17.52

Surface and Volume Properties
Accessible surface: 610.114	Positive charged surface: 343.364	Negative charged surface: 266.75	Volume: 354.625
Hydrophobic surface: 552.727	Hydrophilic surface: 57.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.