MMsINC Database Search


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MMsINC code: MMs00098703

Type: Tautomer
Formula: C₁₇H₂₂N₂

SMILES:

n1ccccc1CCN(Cc1ccc(cc1)CC)C

InChI:

InChI=1/C17H22N2/c1-3-15-7-9-16(10-8-15)14-19(2)13-11-17-6-4-5-12-18-17/h4-10,12H,3,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4641 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -2.96962	SlogP: 3.58484	Reactive groups: 0

Topological Properties
Globularity: 0.0356357	Sterimol/B1: 3.26908	Sterimol/B2: 3.46546	Sterimol/B3: 3.67216
Sterimol/B4: 4.07376	Sterimol/L: 18.6277

Surface and Volume Properties
Accessible surface: 546.188	Positive charged surface: 392.393	Negative charged surface: 153.795	Volume: 283.25
Hydrophobic surface: 509.052	Hydrophilic surface: 37.136

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:

MMs00098702
ASINEX-ZINC00247113