MMsINC Database Search


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MMsINC code: MMs02225414

Type: Tautomer
Formula: C₁₈H₂₄N₂

SMILES:

N(CCN(Cc1ccccc1)CC)(C)c1ccccc1

InChI:

InChI=1/C18H24N2/c1-3-20(16-17-10-6-4-7-11-17)15-14-19(2)18-12-8-5-9-13-18/h4-13H,3,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4301 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -3.30529	SlogP: 3.9113	Reactive groups: 0

Topological Properties
Globularity: 0.101746	Sterimol/B1: 2.46563	Sterimol/B2: 3.26606	Sterimol/B3: 4.17006
Sterimol/B4: 8.4079	Sterimol/L: 15.0265

Surface and Volume Properties
Accessible surface: 543.08	Positive charged surface: 365.177	Negative charged surface: 177.903	Volume: 300.25
Hydrophobic surface: 508.35	Hydrophilic surface: 34.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02225413
NCID-ZINC01563639