MMsINC Database Search


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MMsINC code: MMs02405354

Type: Tautomer
Formula: C₂₄H₂₃N

SMILES:

NC1C(C(=CCC1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23N/c25-24-22(19-12-6-2-7-13-19)17-16-21(18-10-4-1-5-11-18)23(24)20-14-8-3-9-15-20/h1-16,22-24H,17,25H2/t22-,23+,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.904 kcal/mol

Physical Properties
Molecular Weight: 325.455 g/mol	logS: -5.00383	SlogP: 5.3686	Reactive groups: 0

Topological Properties
Globularity: 0.115472	Sterimol/B1: 3.75845	Sterimol/B2: 3.95742	Sterimol/B3: 4.35829
Sterimol/B4: 7.0949	Sterimol/L: 16.3181

Surface and Volume Properties
Accessible surface: 581.382	Positive charged surface: 349.347	Negative charged surface: 232.035	Volume: 344.375
Hydrophobic surface: 543.002	Hydrophilic surface: 38.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02405353
NCID-ZINC04782891