MMsINC Database Search


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MMsINC code: MMs02868243

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1cccnc1)C(CCCC)CC

InChI:

InChI=1/C13H20N2O/c1-3-5-7-11(4-2)13(16)15-12-8-6-9-14-10-12/h6,8-11H,3-5,7H2,1-2H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6069 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.80061	SlogP: 3.2365	Reactive groups: 0

Topological Properties
Globularity: 0.0846664	Sterimol/B1: 2.89155	Sterimol/B2: 3.15435	Sterimol/B3: 3.57602
Sterimol/B4: 5.23119	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 476.686	Positive charged surface: 350.871	Negative charged surface: 125.816	Volume: 237.375
Hydrophobic surface: 388.525	Hydrophilic surface: 88.161

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