MMsINC Database Search


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MMsINC code: MMs01047530

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C24H22N4O/c1-16-22-20(24(29)25-15-17-8-4-2-5-9-17)14-21(18-12-13-18)26-23(22)28(27-16)19-10-6-3-7-11-19/h2-11,14,18H,12-13,15H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.062 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -6.2067	SlogP: 4.80272	Reactive groups: 0

Topological Properties
Globularity: 0.0593971	Sterimol/B1: 2.34499	Sterimol/B2: 2.76405	Sterimol/B3: 5.00784
Sterimol/B4: 9.90724	Sterimol/L: 19.1536

Surface and Volume Properties
Accessible surface: 684.546	Positive charged surface: 401.859	Negative charged surface: 277.203	Volume: 382.25
Hydrophobic surface: 594.71	Hydrophilic surface: 89.836

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: 0

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Ions/Tautomers related molecules: no related molecules available.