MMsINC Database Search


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MMsINC code: MMs02911715

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

n1c2c(n(CCC3CCCCC3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H24N2/c1-3-9-17(10-4-1)15-16-23-20-14-8-7-13-19(20)22-21(23)18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7226 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -7.38729	SlogP: 5.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0609179	Sterimol/B1: 2.42909	Sterimol/B2: 3.23249	Sterimol/B3: 3.47396
Sterimol/B4: 10.4664	Sterimol/L: 14.8002

Surface and Volume Properties
Accessible surface: 561.376	Positive charged surface: 361.89	Negative charged surface: 199.487	Volume: 324.25
Hydrophobic surface: 541.279	Hydrophilic surface: 20.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.