MMsINC Database Search


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

CHEMDIV-ZINC03625625

MMsINC code: MMs00911806

Type: Ionized
Formula: C₂₁H₃₁N₂O₃+

SMILES:

O1CCOC12CC[NH+](CC2)C(C(=O)NC1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H30N2O3/c1-16-6-8-17(9-7-16)19(20(24)22-18-4-2-3-5-18)23-12-10-21(11-13-23)25-14-15-26-21/h6-9,18-19H,2-5,10-15H2,1H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0459 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -3.87681	SlogP: 1.61222	Reactive groups: 0

Topological Properties
Globularity: 0.0944342	Sterimol/B1: 2.12454	Sterimol/B2: 3.53989	Sterimol/B3: 3.84866
Sterimol/B4: 10.7948	Sterimol/L: 16.5166

Surface and Volume Properties
Accessible surface: 639.009	Positive charged surface: 498.195	Negative charged surface: 140.814	Volume: 370.875
Hydrophobic surface: 590.202	Hydrophilic surface: 48.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs00911805
CHEMDIV-ZINC03625625