MMsINC Database Search


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

MMsINC code: MMs01443750

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(CC=C)c1ccccc1CNCCc1ccccc1

InChI:

InChI=1/C18H21NO/c1-2-14-20-18-11-7-6-10-17(18)15-19-13-12-16-8-4-3-5-9-16/h2-11,19H,1,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6329 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.50136	SlogP: 3.85007	Reactive groups: 0

Topological Properties
Globularity: 0.0343688	Sterimol/B1: 2.46179	Sterimol/B2: 2.67146	Sterimol/B3: 3.48813
Sterimol/B4: 9.78653	Sterimol/L: 16.0023

Surface and Volume Properties
Accessible surface: 569.37	Positive charged surface: 352.194	Negative charged surface: 217.175	Volume: 293.125
Hydrophobic surface: 492.131	Hydrophilic surface: 77.239

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

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

MMs01443751
ENAMINE-ZINC03440489