MMsINC Database Search


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MMsINC code: MMs00884867

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(NCCc1nc2c(n1CCC)cccc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0511 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -2.67789	SlogP: 3.02737	Reactive groups: 0

Topological Properties
Globularity: 0.0667854	Sterimol/B1: 2.08705	Sterimol/B2: 3.0596	Sterimol/B3: 3.69056
Sterimol/B4: 8.51452	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 557.335	Positive charged surface: 376.983	Negative charged surface: 180.351	Volume: 289.25
Hydrophobic surface: 431.013	Hydrophilic surface: 126.322

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.