MMsINC Database Search


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MMsINC code: MMs00262878

Type: Neutral
Formula: C₂₂H₂₆N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)C#N)C1CCC(CC1)CCCC

InChI:

InChI=1/C22H26N2/c1-2-3-4-17-5-9-19(10-6-17)21-13-14-22(24-16-21)20-11-7-18(15-23)8-12-20/h7-8,11-14,16-17,19H,2-6,9-10H2,1H3/t17-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8985 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -7.56826	SlogP: 6.08428	Reactive groups: 0

Topological Properties
Globularity: 0.0361229	Sterimol/B1: 2.57466	Sterimol/B2: 2.70847	Sterimol/B3: 4.73984
Sterimol/B4: 5.5595	Sterimol/L: 22.5234

Surface and Volume Properties
Accessible surface: 628.433	Positive charged surface: 420.822	Negative charged surface: 202.487	Volume: 347.375
Hydrophobic surface: 512.617	Hydrophilic surface: 115.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.