MMsINC Database Search


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MMsINC code: MMs02764477

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ccncc1)c1c2c(nc(-c3ccc(cc3)CC)c1C)cccc2

InChI:

InChI=1/C24H21N3O/c1-3-17-8-10-18(11-9-17)23-16(2)22(20-6-4-5-7-21(20)27-23)24(28)26-19-12-14-25-15-13-19/h4-15H,3H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.734 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.23006	SlogP: 5.41989	Reactive groups: 0

Topological Properties
Globularity: 0.0452742	Sterimol/B1: 2.90151	Sterimol/B2: 4.00942	Sterimol/B3: 4.50408
Sterimol/B4: 8.43257	Sterimol/L: 18.4623

Surface and Volume Properties
Accessible surface: 640.742	Positive charged surface: 402.594	Negative charged surface: 231.029	Volume: 366.5
Hydrophobic surface: 551.904	Hydrophilic surface: 88.838

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.