MMsINC Database Search


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MMsINC code: MMs00722343

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)CCCC)ccc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H26N2O3/c1-3-5-9-20(24)22-17-7-6-8-18(14-17)23-21(25)15-26-19-12-10-16(4-2)11-13-19/h6-8,10-14H,3-5,9,15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4987 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.86249	SlogP: 4.39517	Reactive groups: 0

Topological Properties
Globularity: 0.0115287	Sterimol/B1: 2.57664	Sterimol/B2: 3.17644	Sterimol/B3: 3.58429
Sterimol/B4: 5.91616	Sterimol/L: 24.8168

Surface and Volume Properties
Accessible surface: 695.575	Positive charged surface: 470.182	Negative charged surface: 225.393	Volume: 362.375
Hydrophobic surface: 553.15	Hydrophilic surface: 142.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.