MMsINC Database Search


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MMsINC code: MMs02785255

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)CCc1ncccc1)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C24H21N3O/c28-24(27-23-13-6-9-19-8-1-2-12-22(19)23)26-21-11-5-7-18(17-21)14-15-20-10-3-4-16-25-20/h1-13,16-17H,14-15H2,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.455 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.88911	SlogP: 5.66394	Reactive groups: 0

Topological Properties
Globularity: 0.0311501	Sterimol/B1: 2.62914	Sterimol/B2: 3.00101	Sterimol/B3: 4.5278
Sterimol/B4: 6.98871	Sterimol/L: 21.3569

Surface and Volume Properties
Accessible surface: 675.714	Positive charged surface: 399.399	Negative charged surface: 265.977	Volume: 369.125
Hydrophobic surface: 619.66	Hydrophilic surface: 56.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.