MMsINC Database Search


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MMsINC code: MMs02671237

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)NC(CC)C

InChI:

InChI=1/C11H16N2O/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6181 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.28438	SlogP: 2.6066	Reactive groups: 0

Topological Properties
Globularity: 0.113763	Sterimol/B1: 1.969	Sterimol/B2: 3.84862	Sterimol/B3: 3.87482
Sterimol/B4: 5.65843	Sterimol/L: 13.4383

Surface and Volume Properties
Accessible surface: 432.693	Positive charged surface: 284.58	Negative charged surface: 148.112	Volume: 205.375
Hydrophobic surface: 338.462	Hydrophilic surface: 94.231

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