MMsINC Database Search


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MMsINC code: MMs03350899

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(CCC(C)C)c1ccc(cc1)\C=C\c1nc2cc(ccc2n1CC)C(OCC)=O

InChI:

InChI=1/C25H30N2O3/c1-5-27-23-13-10-20(25(28)29-6-2)17-22(23)26-24(27)14-9-19-7-11-21(12-8-19)30-16-15-18(3)4/h7-14,17-18H,5-6,15-16H2,1-4H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0411 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -6.42364	SlogP: 6.0946	Reactive groups: 0

Topological Properties
Globularity: 0.00927053	Sterimol/B1: 2.43673	Sterimol/B2: 2.47812	Sterimol/B3: 3.55789
Sterimol/B4: 8.37464	Sterimol/L: 26.0069

Surface and Volume Properties
Accessible surface: 779.808	Positive charged surface: 512.826	Negative charged surface: 266.982	Volume: 423.5
Hydrophobic surface: 627.494	Hydrophilic surface: 152.314

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.