MMsINC Database Search


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MMsINC code: MMs01149539

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1ccccc1)CCC

InChI:

InChI=1/C24H28N2O2/c1-2-15-26(24(27)20-28-19-22-12-7-4-8-13-22)18-23-14-9-16-25(23)17-21-10-5-3-6-11-21/h3-14,16H,2,15,17-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8186 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.12259	SlogP: 5.291	Reactive groups: 0

Topological Properties
Globularity: 0.0975184	Sterimol/B1: 2.28975	Sterimol/B2: 4.71167	Sterimol/B3: 4.91553
Sterimol/B4: 9.47846	Sterimol/L: 19.2686

Surface and Volume Properties
Accessible surface: 702.143	Positive charged surface: 430.379	Negative charged surface: 271.764	Volume: 396.375
Hydrophobic surface: 612.447	Hydrophilic surface: 89.696

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.