MMsINC Database Search


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MMsINC code: MMs02751392

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c(-c2ccccc2)c(CC)c(nc1-c1ccccc1)CCC

InChI:

InChI=1/C21H22N2/c1-3-11-19-18(4-2)20(16-12-7-5-8-13-16)23-21(22-19)17-14-9-6-10-15-17/h5-10,12-15H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5419 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -7.07465	SlogP: 5.32544	Reactive groups: 0

Topological Properties
Globularity: 0.0912166	Sterimol/B1: 1.99549	Sterimol/B2: 2.85761	Sterimol/B3: 4.40393
Sterimol/B4: 11.3973	Sterimol/L: 14.2268

Surface and Volume Properties
Accessible surface: 581.916	Positive charged surface: 351.156	Negative charged surface: 223.35	Volume: 325.25
Hydrophobic surface: 520.909	Hydrophilic surface: 61.007

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: 1

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Ions/Tautomers related molecules: no related molecules available.