MMsINC Database Search


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MMsINC code: MMs00247407

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cc(NC(=O)c1cccnc1)cc2)C1CC1

InChI:

InChI=1/C24H20N4O2/c29-23(18-7-4-12-25-14-18)26-19-10-11-21-20(13-19)24(30)28(22(27-21)17-8-9-17)15-16-5-2-1-3-6-16/h1-7,10-14,17H,8-9,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.798 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -4.87407	SlogP: 4.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0561075	Sterimol/B1: 2.2662	Sterimol/B2: 2.92364	Sterimol/B3: 5.27557
Sterimol/B4: 8.52288	Sterimol/L: 18.8517

Surface and Volume Properties
Accessible surface: 665.62	Positive charged surface: 412.233	Negative charged surface: 253.388	Volume: 380.125
Hydrophobic surface: 533.722	Hydrophilic surface: 131.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.