MMsINC Database Search


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MMsINC code: MMs02366534

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)C(N)CCCc1ccccc1N

InChI:

InChI=1/C11H16N2O2/c12-9-6-2-1-4-8(9)5-3-7-10(13)11(14)15/h1-2,4,6,10H,3,5,7,12-13H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6099 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.23153	SlogP: 1.00337	Reactive groups: 0

Topological Properties
Globularity: 0.0717038	Sterimol/B1: 2.44424	Sterimol/B2: 3.23213	Sterimol/B3: 3.28441
Sterimol/B4: 5.77088	Sterimol/L: 13.9179

Surface and Volume Properties
Accessible surface: 435.952	Positive charged surface: 277.771	Negative charged surface: 158.181	Volume: 207.75
Hydrophobic surface: 246.427	Hydrophilic surface: 189.525

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.