MMsINC Database Search


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MMsINC code: MMs02138503

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)NC(C)(C)C

InChI:

InChI=1/C13H20N2O/c1-10(11-8-6-5-7-9-11)14-12(16)15-13(2,3)4/h5-10H,1-4H3,(H2,14,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5886 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.68107	SlogP: 2.9408	Reactive groups: 1

Topological Properties
Globularity: 0.10749	Sterimol/B1: 2.20103	Sterimol/B2: 2.4162	Sterimol/B3: 4.82331
Sterimol/B4: 5.80273	Sterimol/L: 14.2804

Surface and Volume Properties
Accessible surface: 476.676	Positive charged surface: 308.774	Negative charged surface: 167.902	Volume: 236.625
Hydrophobic surface: 364.635	Hydrophilic surface: 112.041

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.