MMsINC Database Search


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MMsINC code: MMs00318665

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O1CCCC1CNC(=O)c1cccnc1N1CCCCC1

InChI:

InChI=1/C16H23N3O2/c20-16(18-12-13-6-5-11-21-13)14-7-4-8-17-15(14)19-9-2-1-3-10-19/h4,7-8,13H,1-3,5-6,9-12H2,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4135 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.96071	SlogP: 1.9807	Reactive groups: 0

Topological Properties
Globularity: 0.0740688	Sterimol/B1: 2.51024	Sterimol/B2: 3.5198	Sterimol/B3: 3.75821
Sterimol/B4: 8.44887	Sterimol/L: 15.2833

Surface and Volume Properties
Accessible surface: 552.479	Positive charged surface: 449.873	Negative charged surface: 102.606	Volume: 293.625
Hydrophobic surface: 503.597	Hydrophilic surface: 48.882

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