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MMsINC code: MMs02036620

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CC[NH+](CC1)C\C=C\c1ccccc1)C

InChI:

InChI=1/C23H27N3O3/c1-29-23(28)20-11-5-6-12-21(20)24-22(27)18-26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12H,13-18H2,1H3,(H,24,27)/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.053 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.16265	SlogP: 1.3256	Reactive groups: 0

Topological Properties
Globularity: 0.0873696	Sterimol/B1: 2.31071	Sterimol/B2: 2.36854	Sterimol/B3: 7.31825
Sterimol/B4: 8.91396	Sterimol/L: 19.8519

Surface and Volume Properties
Accessible surface: 732.48	Positive charged surface: 518.305	Negative charged surface: 214.175	Volume: 402.125
Hydrophobic surface: 636.898	Hydrophilic surface: 95.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02036619
IFLAB-ZINC04291914