MMsINC Database Search


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MMsINC code: MMs00002356

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)C(N)(CCCN)c1ccccc1

InChI:

InChI=1/C11H16N2O2/c12-8-4-7-11(13,10(14)15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,12-13H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5934 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.14054	SlogP: 0.9756	Reactive groups: 0

Topological Properties
Globularity: 0.124107	Sterimol/B1: 3.13466	Sterimol/B2: 3.35899	Sterimol/B3: 3.94109
Sterimol/B4: 5.63069	Sterimol/L: 13.2253

Surface and Volume Properties
Accessible surface: 427.908	Positive charged surface: 283.73	Negative charged surface: 144.178	Volume: 207.25
Hydrophobic surface: 246.783	Hydrophilic surface: 181.125

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