MMsINC Database Search


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MMsINC code: MMs02370067

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C)c1c(cccc1OC)C1NC(=O)CCC1N

InChI:

InChI=1/C13H18N2O3/c1-17-10-5-3-4-8(13(10)18-2)12-9(14)6-7-11(16)15-12/h3-5,9,12H,6-7,14H2,1-2H3,(H,15,16)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7835 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.55566	SlogP: 1.0777	Reactive groups: 0

Topological Properties
Globularity: 0.130396	Sterimol/B1: 2.98203	Sterimol/B2: 4.10974	Sterimol/B3: 4.76837
Sterimol/B4: 5.03587	Sterimol/L: 13.6183

Surface and Volume Properties
Accessible surface: 460.813	Positive charged surface: 351.791	Negative charged surface: 109.021	Volume: 240.75
Hydrophobic surface: 351.559	Hydrophilic surface: 109.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02370068
NCID-ZINC01767165