MMsINC Database Search


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MMsINC code: MMs00769482

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

Oc1ccc(N2C(=Nc3c(cccc3)C2=O)\C=C/c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C24H21N3O2/c1-26(2)18-10-7-17(8-11-18)9-16-23-25-22-6-4-3-5-21(22)24(29)27(23)19-12-14-20(28)15-13-19/h3-16,28H,1-2H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.798 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.7485	SlogP: 4.862	Reactive groups: 0

Topological Properties
Globularity: 0.0794718	Sterimol/B1: 3.1567	Sterimol/B2: 3.78161	Sterimol/B3: 4.49881
Sterimol/B4: 7.97602	Sterimol/L: 17.4307

Surface and Volume Properties
Accessible surface: 622.161	Positive charged surface: 406.699	Negative charged surface: 215.462	Volume: 373.5
Hydrophobic surface: 535.658	Hydrophilic surface: 86.503

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.