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MMsINC code: MMs01155919

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCCN1CCCC1)C

InChI:

InChI=1/C16H23N3O2/c1-13-7-3-4-8-14(13)15(20)18-16(21-2)17-9-12-19-10-5-6-11-19/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4042 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.0141	SlogP: 1.82302	Reactive groups: 0

Topological Properties
Globularity: 0.107499	Sterimol/B1: 2.23324	Sterimol/B2: 2.28568	Sterimol/B3: 6.05392
Sterimol/B4: 8.70082	Sterimol/L: 15.5611

Surface and Volume Properties
Accessible surface: 581.732	Positive charged surface: 439.568	Negative charged surface: 142.164	Volume: 296.625
Hydrophobic surface: 534.116	Hydrophilic surface: 47.616

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

MMs01155920
COMGENEX-ZINC04732530