MMsINC Database Search


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MMsINC code: MMs01634442

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1ccccc1N\N=C\c1ccc(N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C21H22N4/c1-2-25(17-19-8-4-3-5-9-19)20-13-11-18(12-14-20)16-23-24-21-10-6-7-15-22-21/h3-16H,2,17H2,1H3,(H,22,24)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.714 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -4.08255	SlogP: 4.8205	Reactive groups: 0

Topological Properties
Globularity: 0.0474398	Sterimol/B1: 2.1806	Sterimol/B2: 2.52358	Sterimol/B3: 4.25122
Sterimol/B4: 8.91789	Sterimol/L: 18.1966

Surface and Volume Properties
Accessible surface: 642.15	Positive charged surface: 410.076	Negative charged surface: 232.073	Volume: 347.625
Hydrophobic surface: 540.313	Hydrophilic surface: 101.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.