MMsINC Database Search


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MMsINC code: MMs00916820

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(CC#C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C25H28N2O3/c1-6-16-30-21-14-15-23-22(17-21)24(25(28)29-9-4)18(5)27(23)20-12-10-19(11-13-20)26(7-2)8-3/h1,10-15,17H,7-9,16H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.862 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.96584	SlogP: 4.97383	Reactive groups: 0

Topological Properties
Globularity: 0.0485668	Sterimol/B1: 3.54015	Sterimol/B2: 3.84587	Sterimol/B3: 5.49356
Sterimol/B4: 9.20227	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 757.556	Positive charged surface: 452.224	Negative charged surface: 299.381	Volume: 417.625
Hydrophobic surface: 600.855	Hydrophilic surface: 156.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.