MMsINC Database Search


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

MMsINC code: MMs00460740

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C1N2CCCc3c([nH]c4c3cccc4)C2(CCC1CCC)C

InChI:

InChI=1/C20H26N2O/c1-3-7-14-11-12-20(2)18-16(9-6-13-22(20)19(14)23)15-8-4-5-10-17(15)21-18/h4-5,8,10,14,21H,3,6-7,9,11-13H2,1-2H3/t14-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7567 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -4.2472	SlogP: 4.67947	Reactive groups: 0

Topological Properties
Globularity: 0.19503	Sterimol/B1: 2.84096	Sterimol/B2: 3.58169	Sterimol/B3: 5.66204
Sterimol/B4: 6.15671	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 539.191	Positive charged surface: 371.686	Negative charged surface: 162.057	Volume: 320.5
Hydrophobic surface: 472.921	Hydrophilic surface: 66.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.