MMsINC Database Search


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MMsINC code: MMs00883465

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCC)cccc2)CC

InChI:

InChI=1/C16H23N3O/c1-3-12-19-14-9-6-5-8-13(14)18-15(19)10-7-11-17-16(20)4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5174 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -2.67789	SlogP: 3.17147	Reactive groups: 0

Topological Properties
Globularity: 0.0618706	Sterimol/B1: 2.04395	Sterimol/B2: 3.00654	Sterimol/B3: 3.74615
Sterimol/B4: 8.67751	Sterimol/L: 17.325

Surface and Volume Properties
Accessible surface: 563.251	Positive charged surface: 389.318	Negative charged surface: 173.932	Volume: 290.5
Hydrophobic surface: 443.609	Hydrophilic surface: 119.642

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.