MMsINC Database Search


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MMsINC code: MMs01734273

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N1CCCCC1)C

InChI:

InChI=1/C16H19N3O/c1-12-11-15(19-9-5-2-6-10-19)18-16(17-12)13-7-3-4-8-14(13)20/h3-4,7-8,11,20H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2393 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.91766	SlogP: 3.14792	Reactive groups: 0

Topological Properties
Globularity: 0.0374	Sterimol/B1: 1.99124	Sterimol/B2: 3.09049	Sterimol/B3: 3.17891
Sterimol/B4: 9.357	Sterimol/L: 14.3864

Surface and Volume Properties
Accessible surface: 514.525	Positive charged surface: 358.501	Negative charged surface: 150.432	Volume: 272.25
Hydrophobic surface: 449.305	Hydrophilic surface: 65.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.