MMsINC Database Search


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MMsINC code: MMs00147387

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

OC(C(=O)NNC(C)c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C25H28N2O2/c1-17-8-5-11-21(14-17)20(4)26-27-24(28)25(29,22-12-6-9-18(2)15-22)23-13-7-10-19(3)16-23/h5-16,20,26,29H,1-4H3,(H,27,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.563 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -6.31053	SlogP: 4.63676	Reactive groups: 0

Topological Properties
Globularity: 0.125123	Sterimol/B1: 3.48995	Sterimol/B2: 5.5083	Sterimol/B3: 5.65441
Sterimol/B4: 7.60841	Sterimol/L: 16.3055

Surface and Volume Properties
Accessible surface: 715.63	Positive charged surface: 430.225	Negative charged surface: 285.405	Volume: 404.375
Hydrophobic surface: 634.242	Hydrophilic surface: 81.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.