MMsINC Database Search


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MMsINC code: MMs00234368

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)c1cccc(C)c1C)cccc2

InChI:

InChI=1/C24H21N3O2/c1-16-7-5-11-22(17(16)2)27(24(29)19-9-6-12-25-14-19)15-20-13-18-8-3-4-10-21(18)26-23(20)28/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.947 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.25937	SlogP: 4.38094	Reactive groups: 0

Topological Properties
Globularity: 0.16249	Sterimol/B1: 2.54572	Sterimol/B2: 4.06254	Sterimol/B3: 4.84966
Sterimol/B4: 8.61389	Sterimol/L: 15.7377

Surface and Volume Properties
Accessible surface: 616.795	Positive charged surface: 391.136	Negative charged surface: 225.659	Volume: 370.75
Hydrophobic surface: 527.922	Hydrophilic surface: 88.873

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.