MMsINC Database Search


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MMsINC code: MMs00404600

Type: Ionized
Formula: C₂₁H₂₈N₃O₂+

SMILES:

OC1(CC[NH+](CC1)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C21H27N3O2/c1-23(2)19-10-8-18(9-11-19)22-20(25)16-24-14-12-21(26,13-15-24)17-6-4-3-5-7-17/h3-11,26H,12-16H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0338 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -3.50562	SlogP: 1.5691	Reactive groups: 0

Topological Properties
Globularity: 0.0258234	Sterimol/B1: 2.90803	Sterimol/B2: 2.97432	Sterimol/B3: 3.71742
Sterimol/B4: 6.44591	Sterimol/L: 21.2622

Surface and Volume Properties
Accessible surface: 655.75	Positive charged surface: 488.487	Negative charged surface: 167.263	Volume: 367.25
Hydrophobic surface: 566.813	Hydrophilic surface: 88.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00404599
ASINEX-ZINC04924650