MMsINC Database Search


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MMsINC code: MMs01404095

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1n(cc(\C=N\N2CCCCC2)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-4-10-18(11-5-1)21-19(16-22-24-14-8-3-9-15-24)17-25(23-21)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.66 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -4.56187	SlogP: 4.3591	Reactive groups: 0

Topological Properties
Globularity: 0.034159	Sterimol/B1: 2.3235	Sterimol/B2: 3.0402	Sterimol/B3: 3.29505
Sterimol/B4: 9.47463	Sterimol/L: 17.1903

Surface and Volume Properties
Accessible surface: 607.835	Positive charged surface: 381.112	Negative charged surface: 226.724	Volume: 339.875
Hydrophobic surface: 562.398	Hydrophilic surface: 45.437

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: 1

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Ions/Tautomers related molecules: no related molecules available.