MMsINC Database Search


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MMsINC code: MMs03265063

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(C(=O)N1CCCC1c1cccnc1)C

InChI:

InChI=1/C11H14N2O2/c1-15-11(14)13-7-3-5-10(13)9-4-2-6-12-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2489 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.79608	SlogP: 2.0804	Reactive groups: 0

Topological Properties
Globularity: 0.182728	Sterimol/B1: 2.23964	Sterimol/B2: 3.30621	Sterimol/B3: 3.64754
Sterimol/B4: 7.49208	Sterimol/L: 11.5254

Surface and Volume Properties
Accessible surface: 420.203	Positive charged surface: 331.206	Negative charged surface: 88.9967	Volume: 205.75
Hydrophobic surface: 373.962	Hydrophilic surface: 46.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.