MMsINC Database Search


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

MMsINC code: MMs01025043

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCCCCC1)CC

InChI:

InChI=1/C21H30N2O2/c1-3-23-19-13-15(2)11-12-17(19)18(20(23)21(24)25)14-22-16-9-7-5-4-6-8-10-16/h11-13,16,22H,3-10,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.65 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.73432	SlogP: 5.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0642893	Sterimol/B1: 3.01822	Sterimol/B2: 3.48187	Sterimol/B3: 4.71815
Sterimol/B4: 8.28567	Sterimol/L: 15.5164

Surface and Volume Properties
Accessible surface: 604.428	Positive charged surface: 428.119	Negative charged surface: 172.032	Volume: 356.625
Hydrophobic surface: 497.871	Hydrophilic surface: 106.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.