MMsINC Database Search


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MMsINC code: MMs02345396

Type: Tautomer
Formula: C₁₇H₂₅N

SMILES:

N1(CCC/C(/CCCC1)=C/C)Cc1ccccc1

InChI:

InChI=1/C17H25N/c1-2-16-9-6-7-13-18(14-8-12-16)15-17-10-4-3-5-11-17/h2-5,10-11H,6-9,12-15H2,1H3/b16-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.63 kcal/mol

Physical Properties
Molecular Weight: 243.394 g/mol	logS: -3.23744	SlogP: 4.6654	Reactive groups: 0

Topological Properties
Globularity: 0.179853	Sterimol/B1: 2.51568	Sterimol/B2: 3.10382	Sterimol/B3: 4.34283
Sterimol/B4: 6.10364	Sterimol/L: 13.2792

Surface and Volume Properties
Accessible surface: 478.166	Positive charged surface: 344.374	Negative charged surface: 133.792	Volume: 278.75
Hydrophobic surface: 460.996	Hydrophilic surface: 17.17

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: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02345395
NCID-ZINC01720363