MMsINC Database Search


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

MMsINC code: MMs02180896

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC)c1cc2c(cc1OC)CCN(C)C2CC(C)C

InChI:

InChI=1/C17H27NO2/c1-6-20-17-11-14-13(10-16(17)19-5)7-8-18(4)15(14)9-12(2)3/h10-12,15H,6-9H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8501 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.42759	SlogP: 3.76447	Reactive groups: 0

Topological Properties
Globularity: 0.183525	Sterimol/B1: 2.51258	Sterimol/B2: 2.91844	Sterimol/B3: 4.97078
Sterimol/B4: 8.16933	Sterimol/L: 12.8536

Surface and Volume Properties
Accessible surface: 530.082	Positive charged surface: 426.2	Negative charged surface: 103.883	Volume: 297.375
Hydrophobic surface: 456.888	Hydrophilic surface: 73.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs02180897
MDPI-ZINC03847398