MMsINC Database Search


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MMsINC code: MMs02309368

Type: Tautomer
Formula: C₁₅H₂₃N

SMILES:

N1(CCC(CCC1)C)CCc1ccccc1

InChI:

InChI=1/C15H23N/c1-14-6-5-11-16(12-9-14)13-10-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9056 kcal/mol

Physical Properties
Molecular Weight: 217.356 g/mol	logS: -2.78894	SlogP: 3.35107	Reactive groups: 0

Topological Properties
Globularity: 0.0692127	Sterimol/B1: 2.52764	Sterimol/B2: 3.23526	Sterimol/B3: 3.97319
Sterimol/B4: 4.39447	Sterimol/L: 15.4067

Surface and Volume Properties
Accessible surface: 475.123	Positive charged surface: 345.875	Negative charged surface: 129.248	Volume: 249
Hydrophobic surface: 454.746	Hydrophilic surface: 20.377

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02309367
NCID-ZINC01673507