MMsINC Database Search


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MMsINC code: MMs01738746

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c/2c(nc3c1cccc3)-c1c(cc(cc1)C)\C\2=N/C1CCCCC1

InChI:

InChI=1/C22H21N3/c1-14-11-12-16-17(13-14)21(23-15-7-3-2-4-8-15)22-20(16)24-18-9-5-6-10-19(18)25-22/h5-6,9-13,15H,2-4,7-8H2,1H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.175 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.69932	SlogP: 5.08872	Reactive groups: 0

Topological Properties
Globularity: 0.0655929	Sterimol/B1: 3.23522	Sterimol/B2: 3.62243	Sterimol/B3: 3.62652
Sterimol/B4: 10.1011	Sterimol/L: 14.6192

Surface and Volume Properties
Accessible surface: 595.201	Positive charged surface: 382.927	Negative charged surface: 207.511	Volume: 334.5
Hydrophobic surface: 543.67	Hydrophilic surface: 51.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.