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MMsINC code: MMs02302003

Type: Tautomer
Formula: C₁₇H₂₁N

SMILES:

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

InChI:

InChI=1/C17H21N/c1-3-18(2)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-13,17H,3,14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.203 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -3.41291	SlogP: 4.01757	Reactive groups: 0

Topological Properties
Globularity: 0.20532	Sterimol/B1: 2.05628	Sterimol/B2: 3.71921	Sterimol/B3: 4.91283
Sterimol/B4: 6.17087	Sterimol/L: 14.2582

Surface and Volume Properties
Accessible surface: 477.934	Positive charged surface: 299.719	Negative charged surface: 178.215	Volume: 266
Hydrophobic surface: 458.57	Hydrophilic surface: 19.364

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

MMs02302002
NCID-ZINC01665860