MMsINC Database Search


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MMsINC code: MMs01459289

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CC)c1ccccc1CN1C(=O)C(NC1=O)(CCC)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-3-14-21(17-11-6-5-7-12-17)19(24)23(20(25)22-21)15-16-10-8-9-13-18(16)26-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9617 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.99208	SlogP: 4.4106	Reactive groups: 0

Topological Properties
Globularity: 0.208147	Sterimol/B1: 2.31595	Sterimol/B2: 2.38914	Sterimol/B3: 6.9176
Sterimol/B4: 8.20875	Sterimol/L: 14.8917

Surface and Volume Properties
Accessible surface: 600.245	Positive charged surface: 384.258	Negative charged surface: 215.987	Volume: 353
Hydrophobic surface: 491.989	Hydrophilic surface: 108.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.