MMsINC Database Search


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MMsINC code: MMs01178253

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)c1ccccc1C(=O)N(Cc1ccccc1)CCCc1ccccc1)C

InChI:

InChI=1/C25H25NO3/c1-29-25(28)23-17-9-8-16-22(23)24(27)26(19-21-13-6-3-7-14-21)18-10-15-20-11-4-2-5-12-20/h2-9,11-14,16-17H,10,15,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3817 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -5.60579	SlogP: 5.01477	Reactive groups: 0

Topological Properties
Globularity: 0.217072	Sterimol/B1: 2.08105	Sterimol/B2: 2.08166	Sterimol/B3: 8.1727
Sterimol/B4: 9.525	Sterimol/L: 16.7393

Surface and Volume Properties
Accessible surface: 679.721	Positive charged surface: 428.451	Negative charged surface: 251.271	Volume: 397.125
Hydrophobic surface: 640.084	Hydrophilic surface: 39.637

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.