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MMsINC code: MMs02036619

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CN1CCN(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)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.122 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.18704	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.08934	Sterimol/B1: 2.18705	Sterimol/B2: 2.71201	Sterimol/B3: 7.88461
Sterimol/B4: 7.89569	Sterimol/L: 19.8514

Surface and Volume Properties
Accessible surface: 722.691	Positive charged surface: 510.624	Negative charged surface: 212.067	Volume: 391.75
Hydrophobic surface: 646.989	Hydrophilic surface: 75.702

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

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Ions/Tautomers related molecules

MMs02036620
IFLAB-ZINC04291914