MMsINC Database Search


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MMsINC code: MMs00623218

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccncc1)C(CCC)CCC

InChI:

InChI=1/C13H20N2O/c1-3-5-11(6-4-2)13(16)15-12-7-9-14-10-8-12/h7-11H,3-6H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0528 kcal/mol

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

Topological Properties
Globularity: 0.0526823	Sterimol/B1: 2.17604	Sterimol/B2: 2.56773	Sterimol/B3: 3.21921
Sterimol/B4: 9.06824	Sterimol/L: 12.8255

Surface and Volume Properties
Accessible surface: 482.696	Positive charged surface: 362.689	Negative charged surface: 120.006	Volume: 239.875
Hydrophobic surface: 392.595	Hydrophilic surface: 90.101

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