MMsINC Database Search


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MMsINC code: MMs00845782

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NC(CC)(C(=O)NC1CCCC1)C)c1ncccc1

InChI:

InChI=1/C16H23N3O2/c1-3-16(2,15(21)18-12-8-4-5-9-12)19-14(20)13-10-6-7-11-17-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2204 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.41047	SlogP: 2.0389	Reactive groups: 0

Topological Properties
Globularity: 0.130782	Sterimol/B1: 2.01045	Sterimol/B2: 2.66679	Sterimol/B3: 5.72494
Sterimol/B4: 7.68623	Sterimol/L: 14.6738

Surface and Volume Properties
Accessible surface: 548.294	Positive charged surface: 376.324	Negative charged surface: 171.971	Volume: 294.375
Hydrophobic surface: 457.306	Hydrophilic surface: 90.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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.