MMsINC Database Search


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MMsINC code: MMs01206622

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCCNc1nc(nc2c1cccc2)-c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9796 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -7.34219	SlogP: 4.44712	Reactive groups: 0

Topological Properties
Globularity: 0.00383775	Sterimol/B1: 2.37699	Sterimol/B2: 2.51208	Sterimol/B3: 6.1921
Sterimol/B4: 7.95399	Sterimol/L: 19.2662

Surface and Volume Properties
Accessible surface: 700.286	Positive charged surface: 400.67	Negative charged surface: 288.707	Volume: 384
Hydrophobic surface: 613.995	Hydrophilic surface: 86.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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.