MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03048869

Type: Neutral
Formula: C₁₈H₂₇N

SMILES:

N1c2c(CC1C1CCCCC1)cc(cc2)C(CC)C

InChI:

InChI=1/C18H27N/c1-3-13(2)15-9-10-17-16(11-15)12-18(19-17)14-7-5-4-6-8-14/h9-11,13-14,18-19H,3-8,12H2,1-2H3/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8785 kcal/mol

Physical Properties
Molecular Weight: 257.421 g/mol	logS: -5.55916	SlogP: 5.11697	Reactive groups: 0

Topological Properties
Globularity: 0.0604761	Sterimol/B1: 3.13394	Sterimol/B2: 3.33081	Sterimol/B3: 4.39556
Sterimol/B4: 5.08061	Sterimol/L: 16.8474

Surface and Volume Properties
Accessible surface: 534.445	Positive charged surface: 402.362	Negative charged surface: 132.083	Volume: 291.75
Hydrophobic surface: 474.944	Hydrophilic surface: 59.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.