MMsINC Database Search


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MMsINC code: MMs03639395

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C15H20N2O3/c18-10-13(15(20)16-12-8-4-5-9-12)17-14(19)11-6-2-1-3-7-11/h1-3,6-7,12-13,18H,4-5,8-10H2,(H,16,20)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.27 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.45696	SlogP: 0.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0667423	Sterimol/B1: 3.14495	Sterimol/B2: 3.83812	Sterimol/B3: 4.26626
Sterimol/B4: 5.03413	Sterimol/L: 16.5473

Surface and Volume Properties
Accessible surface: 533.06	Positive charged surface: 350.812	Negative charged surface: 182.248	Volume: 274
Hydrophobic surface: 425.62	Hydrophilic surface: 107.44

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.