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MMsINC code: MMs01167355

Type: Neutral
Formula: C₂₅H₂₉N₃O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CCCC(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C25H29N3O3/c29-24(13-7-15-28-22-11-4-5-12-23(22)31-20-25(28)30)27-18-16-26(17-19-27)14-6-10-21-8-2-1-3-9-21/h1-6,8-12H,7,13-20H2/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.312 kcal/mol

Physical Properties
Molecular Weight: 419.525 g/mol	logS: -4.15092	SlogP: 3.0498	Reactive groups: 0

Topological Properties
Globularity: 0.0483611	Sterimol/B1: 2.44061	Sterimol/B2: 4.35577	Sterimol/B3: 4.4894
Sterimol/B4: 7.43782	Sterimol/L: 22.8243

Surface and Volume Properties
Accessible surface: 748.149	Positive charged surface: 501.709	Negative charged surface: 246.44	Volume: 420.125
Hydrophobic surface: 653.694	Hydrophilic surface: 94.455

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

MMs01167356
COMGENEX-ZINC04911028