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MMsINC code: MMs03249878

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1c2c(n(c1)CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C24H27N3O2/c1-25-13-15-26(16-14-25)18-27-17-20(22-5-3-4-6-23(22)27)9-12-24(28)19-7-10-21(29-2)11-8-19/h3-12,17H,13-16,18H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.619 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -3.84792	SlogP: 4.0173	Reactive groups: 1

Topological Properties
Globularity: 0.0486186	Sterimol/B1: 2.28209	Sterimol/B2: 2.5439	Sterimol/B3: 5.54195
Sterimol/B4: 10.0021	Sterimol/L: 18.4875

Surface and Volume Properties
Accessible surface: 697.938	Positive charged surface: 480.389	Negative charged surface: 212.086	Volume: 393.5
Hydrophobic surface: 626.755	Hydrophilic surface: 71.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03249879
PUBCHEM-ZINC05370167