MMsINC Database Search


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MMsINC code: MMs01167659

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6297 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.24803	SlogP: 5.2894	Reactive groups: 0

Topological Properties
Globularity: 0.0616385	Sterimol/B1: 2.16898	Sterimol/B2: 3.97074	Sterimol/B3: 5.50245
Sterimol/B4: 6.4647	Sterimol/L: 19.4716

Surface and Volume Properties
Accessible surface: 668.857	Positive charged surface: 411.566	Negative charged surface: 257.291	Volume: 397.625
Hydrophobic surface: 572.266	Hydrophilic surface: 96.591

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.