MMsINC Database Search


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MMsINC code: MMs03172265

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNCCCC

InChI:

InChI=1/C11H16N2O2/c1-2-3-8-12-13-11(15)9-4-6-10(14)7-5-9/h4-7,12,14H,2-3,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.761 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.91055	SlogP: 1.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0145294	Sterimol/B1: 2.3764	Sterimol/B2: 2.41438	Sterimol/B3: 3.86429
Sterimol/B4: 4.13458	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 460.481	Positive charged surface: 303.8	Negative charged surface: 156.681	Volume: 211.625
Hydrophobic surface: 319.115	Hydrophilic surface: 141.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.