MMsINC Database Search


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

CHEMBRIDGE-ZINC02078548

MMsINC code: MMs00701627

Type: Ionized
Formula: C₂₂H₂₈N₃O₃+

SMILES:

O=C1N(CC(=O)N2CC[NH+](CC2)Cc2ccccc2)C(=O)C2C1C1CC2CC1

InChI:

InChI=1/C22H27N3O3/c26-18(24-10-8-23(9-11-24)13-15-4-2-1-3-5-15)14-25-21(27)19-16-6-7-17(12-16)20(19)22(25)28/h1-5,16-17,19-20H,6-14H2/p+1/t16-,17+,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1635 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -3.55905	SlogP: 0.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0485891	Sterimol/B1: 2.66155	Sterimol/B2: 3.37086	Sterimol/B3: 4.65813
Sterimol/B4: 6.53194	Sterimol/L: 19.5457

Surface and Volume Properties
Accessible surface: 658.333	Positive charged surface: 463.744	Negative charged surface: 194.589	Volume: 375.375
Hydrophobic surface: 541.466	Hydrophilic surface: 116.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00701626
CHEMBRIDGE-ZINC02078548