MMsINC Database Search


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MMsINC code: MMs00274398

Type: Ionized
Formula: C₁₁H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(ncc1)N1CCCCC1

InChI:

InChI=1/C11H14N2O2/c14-11(15)9-4-5-12-10(8-9)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1903 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -1.34941	SlogP: 0.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0653773	Sterimol/B1: 2.86313	Sterimol/B2: 3.45414	Sterimol/B3: 3.56894
Sterimol/B4: 5.39104	Sterimol/L: 12.8162

Surface and Volume Properties
Accessible surface: 408.006	Positive charged surface: 280.514	Negative charged surface: 127.492	Volume: 198.375
Hydrophobic surface: 294.213	Hydrophilic surface: 113.793

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

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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Parent related molecule:

MMs00274397
ASINEX-ZINC02527394