MMsINC Database Search


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MMsINC code: MMs02611076

Type: Neutral
Formula: C₂₄H₂₁N₃

SMILES:

n1cc(cnc1N(Cc1ccccc1)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3/c1-4-10-20(11-5-1)18-27(19-21-12-6-2-7-13-21)24-25-16-23(17-26-24)22-14-8-3-9-15-22/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2483 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -6.77907	SlogP: 5.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0753589	Sterimol/B1: 2.46287	Sterimol/B2: 2.68589	Sterimol/B3: 4.04822
Sterimol/B4: 11.8485	Sterimol/L: 15.6351

Surface and Volume Properties
Accessible surface: 631.659	Positive charged surface: 365.303	Negative charged surface: 255.285	Volume: 366.375
Hydrophobic surface: 609.446	Hydrophilic surface: 22.213

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.