MMsINC Database Search


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MMsINC code: MMs01072740

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OCCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-13(11-12-21)19-18(23)15-9-5-6-10-16(15)20-17(22)14-7-3-2-4-8-14/h2-10,13,21H,11-12H2,1H3,(H,19,23)(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1411 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.82744	SlogP: 2.4396	Reactive groups: 0

Topological Properties
Globularity: 0.0828812	Sterimol/B1: 2.1947	Sterimol/B2: 2.89407	Sterimol/B3: 5.7031
Sterimol/B4: 8.70151	Sterimol/L: 16.1229

Surface and Volume Properties
Accessible surface: 580.284	Positive charged surface: 360.176	Negative charged surface: 220.108	Volume: 307.875
Hydrophobic surface: 457.126	Hydrophilic surface: 123.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.