MMsINC Database Search


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MMsINC code: MMs02673583

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccccc1C)NC(C)C

InChI:

InChI=1/C11H16N2O/c1-8(2)12-11(14)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.912 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.24308	SlogP: 2.52492	Reactive groups: 0

Topological Properties
Globularity: 0.0387784	Sterimol/B1: 1.969	Sterimol/B2: 2.93417	Sterimol/B3: 2.9795
Sterimol/B4: 6.82512	Sterimol/L: 13.1853

Surface and Volume Properties
Accessible surface: 427.784	Positive charged surface: 280.124	Negative charged surface: 147.66	Volume: 204.375
Hydrophobic surface: 336.912	Hydrophilic surface: 90.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.