MMsINC Database Search


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MMsINC code: MMs01144177

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O/c1-16-6-10-18(11-7-16)24-23(28)22-15-20(21-5-4-14-26(21)3)25-27(22)19-12-8-17(2)9-13-19/h4-15H,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.901 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.31075	SlogP: 5.10614	Reactive groups: 0

Topological Properties
Globularity: 0.0287429	Sterimol/B1: 2.7707	Sterimol/B2: 3.32817	Sterimol/B3: 3.36245
Sterimol/B4: 10.8318	Sterimol/L: 17.8026

Surface and Volume Properties
Accessible surface: 670.636	Positive charged surface: 388.974	Negative charged surface: 281.662	Volume: 374.125
Hydrophobic surface: 602.552	Hydrophilic surface: 68.084

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.