MMsINC Database Search


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MMsINC code: MMs03505458

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C\c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C23H21N3O2/c1-16-5-3-7-18(13-16)15-24-26-23(28)19-9-11-21(12-10-19)25-22(27)20-8-4-6-17(2)14-20/h3-15H,1-2H3,(H,25,27)(H,26,28)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.955 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.45598	SlogP: 4.31964	Reactive groups: 0

Topological Properties
Globularity: 0.0075824	Sterimol/B1: 2.63362	Sterimol/B2: 2.86126	Sterimol/B3: 3.25307
Sterimol/B4: 5.7436	Sterimol/L: 23.9541

Surface and Volume Properties
Accessible surface: 688.395	Positive charged surface: 391.765	Negative charged surface: 296.63	Volume: 368.875
Hydrophobic surface: 575.759	Hydrophilic surface: 112.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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.