MMsINC Database Search


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MMsINC code: MMs02868244

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0296 kcal/mol

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

Topological Properties
Globularity: 0.101297	Sterimol/B1: 2.16463	Sterimol/B2: 3.31493	Sterimol/B3: 3.91266
Sterimol/B4: 8.71761	Sterimol/L: 13.7394

Surface and Volume Properties
Accessible surface: 482.531	Positive charged surface: 364.559	Negative charged surface: 117.972	Volume: 240.75
Hydrophobic surface: 396.127	Hydrophilic surface: 86.404

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.