MMsINC Database Search


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MMsINC code: MMs01670218

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)CN2CCCc3cc(ccc23)C)c(cc1)C)C

InChI:

InChI=1/C21H24N2O3/c1-14-6-9-19-16(11-14)5-4-10-23(19)13-20(24)22-18-12-17(21(25)26-3)8-7-15(18)2/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.86 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.71048	SlogP: 3.48131	Reactive groups: 0

Topological Properties
Globularity: 0.0217041	Sterimol/B1: 2.50205	Sterimol/B2: 3.67457	Sterimol/B3: 5.22194
Sterimol/B4: 5.97247	Sterimol/L: 18.9607

Surface and Volume Properties
Accessible surface: 643.062	Positive charged surface: 439.699	Negative charged surface: 203.363	Volume: 348.125
Hydrophobic surface: 560.788	Hydrophilic surface: 82.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.