MMsINC Database Search


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MMsINC code: MMs02858390

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(N(C(C)C)C(C)C)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5529 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.45474	SlogP: 2.5278	Reactive groups: 0

Topological Properties
Globularity: 0.230226	Sterimol/B1: 2.57422	Sterimol/B2: 3.51894	Sterimol/B3: 4.15193
Sterimol/B4: 6.66815	Sterimol/L: 11.8758

Surface and Volume Properties
Accessible surface: 432.906	Positive charged surface: 276.922	Negative charged surface: 155.984	Volume: 237.625
Hydrophobic surface: 302.468	Hydrophilic surface: 130.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.