MMsINC Database Search


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

MMsINC code: MMs00842677

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(NC1CCCCCC1)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H28N2O/c1-22-15-16(18-12-6-7-13-19(18)22)9-8-14-20(23)21-17-10-4-2-3-5-11-17/h6-7,12-13,15,17H,2-5,8-11,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7002 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.84644	SlogP: 4.69917	Reactive groups: 0

Topological Properties
Globularity: 0.0707727	Sterimol/B1: 2.27262	Sterimol/B2: 3.56735	Sterimol/B3: 4.46515
Sterimol/B4: 7.68034	Sterimol/L: 17.7506

Surface and Volume Properties
Accessible surface: 619.561	Positive charged surface: 455.873	Negative charged surface: 158.937	Volume: 336
Hydrophobic surface: 566.242	Hydrophilic surface: 53.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.