MMsINC Database Search


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MMsINC code: MMs00796722

Type: Tautomer
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1N1CCN(CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C18H23N3/c1-2-16-6-8-17(9-7-16)15-20-11-13-21(14-12-20)18-5-3-4-10-19-18/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.422 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -3.16918	SlogP: 3.23257	Reactive groups: 0

Topological Properties
Globularity: 0.0665453	Sterimol/B1: 3.40882	Sterimol/B2: 3.58934	Sterimol/B3: 3.88671
Sterimol/B4: 5.47054	Sterimol/L: 17.9181

Surface and Volume Properties
Accessible surface: 562.133	Positive charged surface: 416.845	Negative charged surface: 145.289	Volume: 300.75
Hydrophobic surface: 509.602	Hydrophilic surface: 52.531

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

search links for this molecule:

Parent related molecule:

MMs00796721
CHEMBRIDGE-ZINC04838204