MMsINC Database Search


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MMsINC code: MMs00173466

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C15H20N2O3/c1-11-6-2-3-7-12(11)17-14(18)10-20-15(19)13-8-4-5-9-16-13/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,18)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3522 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.50687	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0749979	Sterimol/B1: 2.11363	Sterimol/B2: 2.51866	Sterimol/B3: 4.95275
Sterimol/B4: 6.1216	Sterimol/L: 16.4402

Surface and Volume Properties
Accessible surface: 537.946	Positive charged surface: 370.557	Negative charged surface: 167.389	Volume: 272.375
Hydrophobic surface: 423.436	Hydrophilic surface: 114.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.