MMsINC Database Search


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

MMsINC code: MMs01022628

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(NC1CCC(CC1)C)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H30N2O/c1-3-23-15-17(19-8-4-5-9-20(19)23)7-6-10-21(24)22-18-13-11-16(2)12-14-18/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3,(H,22,24)/t16-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4227 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.17365	SlogP: 4.94517	Reactive groups: 0

Topological Properties
Globularity: 0.0442708	Sterimol/B1: 2.20027	Sterimol/B2: 3.23613	Sterimol/B3: 4.21709
Sterimol/B4: 8.01574	Sterimol/L: 18.3623

Surface and Volume Properties
Accessible surface: 641.951	Positive charged surface: 459.035	Negative charged surface: 178.099	Volume: 356.375
Hydrophobic surface: 556.678	Hydrophilic surface: 85.273

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.