MMsINC Database Search


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MMsINC code: MMs00788405

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O=C(n1nc(nc1NCc1ccccc1)-c1cccnc1)CCc1ccccc1

InChI:

InChI=1/C23H21N5O/c29-21(14-13-18-8-3-1-4-9-18)28-23(25-16-19-10-5-2-6-11-19)26-22(27-28)20-12-7-15-24-17-20/h1-12,15,17H,13-14,16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2863 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.56961	SlogP: 4.49157	Reactive groups: 0

Topological Properties
Globularity: 0.0633956	Sterimol/B1: 3.61718	Sterimol/B2: 3.61869	Sterimol/B3: 4.75484
Sterimol/B4: 11.0421	Sterimol/L: 17.5146

Surface and Volume Properties
Accessible surface: 712.927	Positive charged surface: 449.495	Negative charged surface: 263.432	Volume: 378.375
Hydrophobic surface: 624.99	Hydrophilic surface: 87.937

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: 1

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Ions/Tautomers related molecules: no related molecules available.