MMsINC Database Search


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MMsINC code: MMs00448655

Type: Neutral
Formula: C₂₂H₁₉N

SMILES:

N#CC(C(Cc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N/c23-17-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)16-18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8985 kcal/mol

Physical Properties
Molecular Weight: 297.401 g/mol	logS: -5.51859	SlogP: 5.32025	Reactive groups: 0

Topological Properties
Globularity: 0.178533	Sterimol/B1: 2.52222	Sterimol/B2: 3.40608	Sterimol/B3: 3.93014
Sterimol/B4: 8.74189	Sterimol/L: 13.4628

Surface and Volume Properties
Accessible surface: 553.826	Positive charged surface: 299.421	Negative charged surface: 254.405	Volume: 319.375
Hydrophobic surface: 496.377	Hydrophilic surface: 57.449

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

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

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Ions/Tautomers related molecules: no related molecules available.