MMsINC Database Search


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MMsINC code: MMs01894035

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N1c2c(cccc2)C(Nc2ccccc2)C(C)C1CC

InChI:

InChI=1/C18H22N2/c1-3-16-13(2)18(19-14-9-5-4-6-10-14)15-11-7-8-12-17(15)20-16/h4-13,16,18-20H,3H2,1-2H3/t13-,16+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9826 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.82706	SlogP: 4.7755	Reactive groups: 0

Topological Properties
Globularity: 0.128971	Sterimol/B1: 2.9869	Sterimol/B2: 3.12815	Sterimol/B3: 4.65807
Sterimol/B4: 7.03166	Sterimol/L: 14.8281

Surface and Volume Properties
Accessible surface: 507.15	Positive charged surface: 320.089	Negative charged surface: 187.061	Volume: 286
Hydrophobic surface: 451.57	Hydrophilic surface: 55.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.