MMsINC Database Search


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MMsINC code: MMs00983962

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)N2CCc3c2cccc3)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H26N2O3/c1-4-30-25(29)21-15-23(20-11-9-17(2)10-12-20)27(18(21)3)16-24(28)26-14-13-19-7-5-6-8-22(19)26/h5-12,15H,4,13-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.207 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.68785	SlogP: 4.80431	Reactive groups: 0

Topological Properties
Globularity: 0.0952559	Sterimol/B1: 4.18672	Sterimol/B2: 4.4911	Sterimol/B3: 5.10174
Sterimol/B4: 8.41163	Sterimol/L: 18.5166

Surface and Volume Properties
Accessible surface: 702.336	Positive charged surface: 440.07	Negative charged surface: 262.266	Volume: 399.5
Hydrophobic surface: 620.276	Hydrophilic surface: 82.06

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.