MMsINC Database Search


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MMsINC code: MMs01179099

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ccncc1)C1CCCCC1

InChI:

InChI=1/C21H24N2O3/c24-21(17-6-7-19-20(14-17)26-13-12-25-19)23(18-4-2-1-3-5-18)15-16-8-10-22-11-9-16/h6-11,14,18H,1-5,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=292.752 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.65552	SlogP: 4.0943	Reactive groups: 0

Topological Properties
Globularity: 0.227085	Sterimol/B1: 4.51081	Sterimol/B2: 4.59503	Sterimol/B3: 4.88226
Sterimol/B4: 7.38393	Sterimol/L: 13.1007

Surface and Volume Properties
Accessible surface: 565.361	Positive charged surface: 429.866	Negative charged surface: 135.496	Volume: 337.125
Hydrophobic surface: 491.561	Hydrophilic surface: 73.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.