MMsINC Database Search


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MMsINC code: MMs01180901

Type: Tautomer
Formula: C₁₈H₁₈N₂

SMILES:

n1cc(cc2c1cccc2)CNC(C)c1ccccc1

InChI:

InChI=1/C18H18N2/c1-14(16-7-3-2-4-8-16)19-12-15-11-17-9-5-6-10-18(17)20-13-15/h2-11,13-14,19H,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6095 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -3.80903	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0875601	Sterimol/B1: 2.28906	Sterimol/B2: 3.57875	Sterimol/B3: 3.79441
Sterimol/B4: 6.73974	Sterimol/L: 15.759

Surface and Volume Properties
Accessible surface: 537.158	Positive charged surface: 318.302	Negative charged surface: 212.337	Volume: 278.75
Hydrophobic surface: 483.128	Hydrophilic surface: 54.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01180900
COMGENEX-ZINC06682752