MMsINC Database Search


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MMsINC code: MMs03437690

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1ccccc1N1CCN(\N=C\c2c3c(cc4c2cccc4)cccc3)CC1

InChI:

InChI=1/C24H22N4/c1-3-9-21-19(7-1)17-20-8-2-4-10-22(20)23(21)18-26-28-15-13-27(14-16-28)24-11-5-6-12-25-24/h1-12,17-18H,13-16H2/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.872 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -5.9381	SlogP: 4.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0406383	Sterimol/B1: 2.49063	Sterimol/B2: 3.13253	Sterimol/B3: 4.16879
Sterimol/B4: 9.82346	Sterimol/L: 17.8629

Surface and Volume Properties
Accessible surface: 648.708	Positive charged surface: 409.596	Negative charged surface: 216.969	Volume: 370.75
Hydrophobic surface: 611.032	Hydrophilic surface: 37.676

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.