MMsINC Database Search


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MMsINC code: MMs02360436

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

n1n(c(cc1C1CCC(CC1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N2/c1-17-12-14-18(15-13-17)21-16-22(19-8-4-2-5-9-19)24(23-21)20-10-6-3-7-11-20/h2-11,16-18H,12-15H2,1H3/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5406 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -6.60974	SlogP: 5.833	Reactive groups: 0

Topological Properties
Globularity: 0.0595466	Sterimol/B1: 3.47177	Sterimol/B2: 3.7671	Sterimol/B3: 5.78123
Sterimol/B4: 6.15554	Sterimol/L: 15.9291

Surface and Volume Properties
Accessible surface: 591.613	Positive charged surface: 375.625	Negative charged surface: 215.988	Volume: 338.375
Hydrophobic surface: 554.88	Hydrophilic surface: 36.733

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