MMsINC Database Search


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MMsINC code: MMs00724977

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O=C(NCC(C)C)c1ccccc1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H24N2O2/c1-17(2)16-25-24(28)21-10-6-7-11-22(21)26-23(27)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.723 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.65813	SlogP: 4.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0293962	Sterimol/B1: 2.29877	Sterimol/B2: 3.91633	Sterimol/B3: 4.11072
Sterimol/B4: 9.12426	Sterimol/L: 18.7592

Surface and Volume Properties
Accessible surface: 671.603	Positive charged surface: 383.305	Negative charged surface: 278.286	Volume: 376.5
Hydrophobic surface: 572.254	Hydrophilic surface: 99.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.