MMsINC Database Search


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MMsINC code: MMs02410371

Type: Neutral
Formula: C₁₈H₂₇N

SMILES:

N(C)(C)c1ccc(cc1)CC1C2C(CC1)CCCC2

InChI:

InChI=1/C18H27N/c1-19(2)17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)16/h7-8,11-12,15-16,18H,3-6,9-10,13H2,1-2H3/t15-,16+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3838 kcal/mol

Physical Properties
Molecular Weight: 257.421 g/mol	logS: -6.21911	SlogP: 4.51147	Reactive groups: 0

Topological Properties
Globularity: 0.0509887	Sterimol/B1: 2.76016	Sterimol/B2: 3.20877	Sterimol/B3: 3.76073
Sterimol/B4: 5.16934	Sterimol/L: 16.308

Surface and Volume Properties
Accessible surface: 518.966	Positive charged surface: 422.137	Negative charged surface: 96.829	Volume: 289.125
Hydrophobic surface: 518.502	Hydrophilic surface: 0.46400000000006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.