MMsINC Database Search


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

MMsINC code: MMs01996211

Type: Neutral
Formula: C₁₈H₂₉NO₂

SMILES:

O(CC(O)CNC1CCCC1)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C18H29NO2/c1-13(2)18-9-8-17(10-14(18)3)21-12-16(20)11-19-15-6-4-5-7-15/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3715 kcal/mol

Physical Properties
Molecular Weight: 291.435 g/mol	logS: -3.93386	SlogP: 3.39032	Reactive groups: 0

Topological Properties
Globularity: 0.0363577	Sterimol/B1: 2.45306	Sterimol/B2: 3.44475	Sterimol/B3: 3.78711
Sterimol/B4: 6.17324	Sterimol/L: 18.5454

Surface and Volume Properties
Accessible surface: 608.801	Positive charged surface: 444.184	Negative charged surface: 164.617	Volume: 317.5
Hydrophobic surface: 508.974	Hydrophilic surface: 99.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01996212
IFLAB-ZINC02701424