MMsINC Database Search


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MMsINC code: MMs02611327

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C24H22N4O/c1-28(2)20-11-8-17(9-12-20)14-26-24(29)22-13-10-19-15-25-16-21(23(19)27-22)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.6 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.13602	SlogP: 4.5592	Reactive groups: 0

Topological Properties
Globularity: 0.0719306	Sterimol/B1: 2.29443	Sterimol/B2: 5.00439	Sterimol/B3: 5.43543
Sterimol/B4: 6.50061	Sterimol/L: 17.2238

Surface and Volume Properties
Accessible surface: 652.204	Positive charged surface: 456.099	Negative charged surface: 186.726	Volume: 379.375
Hydrophobic surface: 575.28	Hydrophilic surface: 76.924

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: 1

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Ions/Tautomers related molecules: no related molecules available.