MMsINC Database Search


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

CHEMDIV-ZINC03895645

MMsINC code: MMs00917509

Type: Ionized
Formula: C₂₀H₃₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(NC(=O)C1CCC(CC1)CC)C(C)C

InChI:

InChI=1/C20H37N3O3/c1-4-16-5-7-17(8-6-16)19(24)22-18(15(2)3)20(25)21-9-10-23-11-13-26-14-12-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.542 g/mol	logS: -3.71637	SlogP: 0.3749	Reactive groups: 0

Topological Properties
Globularity: 0.0555182	Sterimol/B1: 2.08313	Sterimol/B2: 3.66064	Sterimol/B3: 3.96846
Sterimol/B4: 9.96066	Sterimol/L: 19.1889

Surface and Volume Properties
Accessible surface: 704.55	Positive charged surface: 573.987	Negative charged surface: 130.564	Volume: 395.375
Hydrophobic surface: 549.393	Hydrophilic surface: 155.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00917508
CHEMDIV-ZINC03895645