MMsINC Database Search


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MMsINC code: MMs02674977

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1ccc(cc1)-c1n(nc-2c1CCc1c-2cccc1)Cc1ccccc1

InChI:

InChI=1/C23H19N3/c1-2-6-17(7-3-1)16-26-23(19-12-14-24-15-13-19)21-11-10-18-8-4-5-9-20(18)22(21)25-26/h1-9,12-15H,10-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4289 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -5.5474	SlogP: 5.02534	Reactive groups: 0

Topological Properties
Globularity: 0.146529	Sterimol/B1: 2.2861	Sterimol/B2: 3.16918	Sterimol/B3: 5.51645
Sterimol/B4: 8.77753	Sterimol/L: 14.5636

Surface and Volume Properties
Accessible surface: 586.302	Positive charged surface: 386.019	Negative charged surface: 200.283	Volume: 343
Hydrophobic surface: 546.052	Hydrophilic surface: 40.25

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: 0

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Ions/Tautomers related molecules: no related molecules available.