MMsINC Database Search


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MMsINC code: MMs03885016

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)CC(N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)10(12)7-11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6136 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -0.85497	SlogP: 1.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0730426	Sterimol/B1: 2.47479	Sterimol/B2: 3.27226	Sterimol/B3: 3.75866
Sterimol/B4: 4.79562	Sterimol/L: 14.1039

Surface and Volume Properties
Accessible surface: 431.539	Positive charged surface: 318.197	Negative charged surface: 113.343	Volume: 211.875
Hydrophobic surface: 288.009	Hydrophilic surface: 143.53

Pharmacophoric Properties
Hydrogen bond donors: 3	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.