MMsINC Database Search


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MMsINC code: MMs00001842

Type: Tautomer
Formula: C₁₆H₂₃N

SMILES:

N1Cc2c(cccc2)C(CC12CCCCC2)C

InChI:

InChI=1/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7565 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -3.49738	SlogP: 4.2527	Reactive groups: 0

Topological Properties
Globularity: 0.160164	Sterimol/B1: 2.27738	Sterimol/B2: 3.34812	Sterimol/B3: 4.3325
Sterimol/B4: 7.30595	Sterimol/L: 12.9627

Surface and Volume Properties
Accessible surface: 445.995	Positive charged surface: 319.516	Negative charged surface: 126.478	Volume: 251
Hydrophobic surface: 410.644	Hydrophilic surface: 35.351

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

search links for this molecule:

Parent related molecule:

MMs00001841
ACDBLOCKS-ZINC03882926