MMsINC Database Search


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MMsINC code: MMs01144180

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(Oc1n(nc(c1)CC)-c1ccc(cc1C)C)=O

InChI:

InChI=1/C24H28N2O3/c1-5-7-14-28-21-11-9-19(10-12-21)24(27)29-23-16-20(6-2)25-26(23)22-13-8-17(3)15-18(22)4/h8-13,15-16H,5-7,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.165 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -6.20824	SlogP: 5.44961	Reactive groups: 0

Topological Properties
Globularity: 0.0314105	Sterimol/B1: 3.499	Sterimol/B2: 4.22316	Sterimol/B3: 6.35412
Sterimol/B4: 6.67863	Sterimol/L: 20.1391

Surface and Volume Properties
Accessible surface: 734.854	Positive charged surface: 483.163	Negative charged surface: 251.692	Volume: 401.625
Hydrophobic surface: 652.371	Hydrophilic surface: 82.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.