MMsINC Database Search


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MMsINC code: MMs00978122

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1)C(C)C)CCOC

InChI:

InChI=1/C21H24N2O3/c1-14(2)15-7-9-17(10-8-15)22-20(24)18-6-4-5-16-13-23(11-12-26-3)21(25)19(16)18/h4-10,14H,11-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.032 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -5.16441	SlogP: 3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0547562	Sterimol/B1: 2.59898	Sterimol/B2: 3.3977	Sterimol/B3: 4.04948
Sterimol/B4: 8.7584	Sterimol/L: 18.1856

Surface and Volume Properties
Accessible surface: 650.223	Positive charged surface: 470.06	Negative charged surface: 180.162	Volume: 352.25
Hydrophobic surface: 547.442	Hydrophilic surface: 102.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.