MMsINC Database Search


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MMsINC code: MMs02343514

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(c2ccccc2C)C(=Nc2c1ccc(NCC(=O)c1ccccc1)c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.525 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.97286	SlogP: 5.00012	Reactive groups: 0

Topological Properties
Globularity: 0.034036	Sterimol/B1: 2.23601	Sterimol/B2: 3.91578	Sterimol/B3: 5.24901
Sterimol/B4: 6.2296	Sterimol/L: 21.3133

Surface and Volume Properties
Accessible surface: 657.545	Positive charged surface: 369.538	Negative charged surface: 288.006	Volume: 376.125
Hydrophobic surface: 566.977	Hydrophilic surface: 90.568

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.