MMsINC Database Search


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MMsINC code: MMs01435425

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C24H23N5O/c1-30-22-11-5-4-10-21(22)28-13-15-29(16-14-28)24-19-8-2-3-9-20(19)26-23(27-24)18-7-6-12-25-17-18/h2-12,17H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.439 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -5.72158	SlogP: 4.027	Reactive groups: 0

Topological Properties
Globularity: 0.0341498	Sterimol/B1: 3.51963	Sterimol/B2: 3.64787	Sterimol/B3: 3.75454
Sterimol/B4: 10.0396	Sterimol/L: 17.5723

Surface and Volume Properties
Accessible surface: 680.006	Positive charged surface: 483.892	Negative charged surface: 186.815	Volume: 391.375
Hydrophobic surface: 614.119	Hydrophilic surface: 65.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.