MMsINC Database Search


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MMsINC code: MMs02300430

Type: Neutral
Formula: C₂₂H₂₁N

SMILES:

N(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C22H21N/c1-23(2)22(20-16-10-5-11-17-20)21(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.285 kcal/mol

Physical Properties
Molecular Weight: 299.417 g/mol	logS: -5.37309	SlogP: 4.98209	Reactive groups: 0

Topological Properties
Globularity: 0.215716	Sterimol/B1: 2.32704	Sterimol/B2: 2.3529	Sterimol/B3: 4.7186
Sterimol/B4: 8.96611	Sterimol/L: 14.0385

Surface and Volume Properties
Accessible surface: 547.123	Positive charged surface: 364.142	Negative charged surface: 182.981	Volume: 326.75
Hydrophobic surface: 547.123	Hydrophilic surface: 0

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

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Ions/Tautomers related molecules: no related molecules available.