MMsINC Database Search


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MMsINC code: MMs01563034

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1ccc(N(CC)CC)cc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C21H26N2O3/c1-4-20(24)16-7-13-19(14-8-16)26-15-21(25)22-17-9-11-18(12-10-17)23(5-2)6-3/h7-14H,4-6,15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.226 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.52756	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.0224608	Sterimol/B1: 3.21081	Sterimol/B2: 3.56751	Sterimol/B3: 3.90529
Sterimol/B4: 4.93549	Sterimol/L: 21.6559

Surface and Volume Properties
Accessible surface: 677.346	Positive charged surface: 444.472	Negative charged surface: 232.874	Volume: 363.75
Hydrophobic surface: 509.586	Hydrophilic surface: 167.76

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.