MMsINC Database Search


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MMsINC code: MMs02866085

Type: Neutral
Formula: C₂₃H₂₅N

SMILES:

N#Cc1ccc(cc1)-c1cc2C=CC(Cc2cc1)CCCCCC

InChI:

InChI=1/C23H25N/c1-2-3-4-5-6-18-7-12-23-16-22(14-13-21(23)15-18)20-10-8-19(17-24)9-11-20/h7-14,16,18H,2-6,15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7276 kcal/mol

Physical Properties
Molecular Weight: 315.46 g/mol	logS: -8.42558	SlogP: 6.38115	Reactive groups: 0

Topological Properties
Globularity: 0.0820799	Sterimol/B1: 2.83143	Sterimol/B2: 3.5176	Sterimol/B3: 4.60374
Sterimol/B4: 8.33339	Sterimol/L: 19.4707

Surface and Volume Properties
Accessible surface: 641.828	Positive charged surface: 402.086	Negative charged surface: 227.605	Volume: 346.625
Hydrophobic surface: 531.286	Hydrophilic surface: 110.542

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

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.