MMsINC Database Search


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MMsINC code: MMs02986035

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)N(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C23H28N2O2/c1-18(2)25-21(13-14-22(25)26)23(27)24(17-20-11-7-4-8-12-20)16-15-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5943 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.20792	SlogP: 3.92367	Reactive groups: 0

Topological Properties
Globularity: 0.194927	Sterimol/B1: 2.46633	Sterimol/B2: 3.7253	Sterimol/B3: 4.88152
Sterimol/B4: 11.3024	Sterimol/L: 14.2878

Surface and Volume Properties
Accessible surface: 642.914	Positive charged surface: 393.107	Negative charged surface: 249.807	Volume: 381.125
Hydrophobic surface: 558.742	Hydrophilic surface: 84.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.