MMsINC Database Search


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MMsINC code: MMs02509370

Type: Neutral
Formula: C₂₄H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(CC\C(=N\Nc2ccccc2)\c2ccccc2)c1C

InChI:

InChI=1/C24H23N3/c1-18-21(22-14-8-9-15-24(22)25-18)16-17-23(19-10-4-2-5-11-19)27-26-20-12-6-3-7-13-20/h2-15,25-26H,16-17H2,1H3/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3154 kcal/mol

Physical Properties
Molecular Weight: 353.469 g/mol	logS: -5.62029	SlogP: 5.92529	Reactive groups: 0

Topological Properties
Globularity: 0.0207568	Sterimol/B1: 2.50857	Sterimol/B2: 2.97856	Sterimol/B3: 4.9039
Sterimol/B4: 9.83771	Sterimol/L: 15.1332

Surface and Volume Properties
Accessible surface: 636.762	Positive charged surface: 343.436	Negative charged surface: 288.833	Volume: 368.625
Hydrophobic surface: 596.121	Hydrophilic surface: 40.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.