MMsINC Database Search


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MMsINC code: MMs02620125

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(O)C[NH+]1CCc2n(C)c(nc2C1)Cc1ccccc1

InChI:

InChI=1/C23H27N3O2/c1-25-21-12-13-26(16-22(27)18-8-10-19(28-2)11-9-18)15-20(21)24-23(25)14-17-6-4-3-5-7-17/h3-11,22,27H,12-16H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6949 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -3.47037	SlogP: 2.41514	Reactive groups: 0

Topological Properties
Globularity: 0.0533257	Sterimol/B1: 2.68234	Sterimol/B2: 2.95688	Sterimol/B3: 4.58933
Sterimol/B4: 7.11883	Sterimol/L: 22.061

Surface and Volume Properties
Accessible surface: 691.61	Positive charged surface: 519.383	Negative charged surface: 172.226	Volume: 390.75
Hydrophobic surface: 613.626	Hydrophilic surface: 77.984

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:

MMs02620124
PHARMEK-ZINC01271186