MMsINC Database Search


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MMsINC code: MMs01408325

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccccc1Nc1ccccc1)CC(=O)NC(CCC)C

InChI:

InChI=1/C20H24N2O3/c1-3-9-15(2)21-19(23)14-25-20(24)17-12-7-8-13-18(17)22-16-10-5-4-6-11-16/h4-8,10-13,15,22H,3,9,14H2,1-2H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9894 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.93091	SlogP: 3.8918	Reactive groups: 0

Topological Properties
Globularity: 0.0675524	Sterimol/B1: 3.06272	Sterimol/B2: 3.94571	Sterimol/B3: 4.74669
Sterimol/B4: 8.08631	Sterimol/L: 16.3312

Surface and Volume Properties
Accessible surface: 646.728	Positive charged surface: 424.033	Negative charged surface: 222.695	Volume: 347.5
Hydrophobic surface: 526.495	Hydrophilic surface: 120.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.