MMsINC Database Search


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MMsINC code: MMs00902549

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C)C(=Nc2c1cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.708 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.79763	SlogP: 4.47624	Reactive groups: 0

Topological Properties
Globularity: 0.0998779	Sterimol/B1: 2.14519	Sterimol/B2: 3.45263	Sterimol/B3: 4.43135
Sterimol/B4: 10.9285	Sterimol/L: 17.2223

Surface and Volume Properties
Accessible surface: 668.101	Positive charged surface: 391.16	Negative charged surface: 276.94	Volume: 374
Hydrophobic surface: 598.632	Hydrophilic surface: 69.469

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.