MMsINC Database Search


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MMsINC code: MMs00269116

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H23N3O3/c1-13(14-5-3-2-4-6-14)18-16(21)15(20)17-7-8-19-9-11-22-12-10-19/h2-6,13H,7-12H2,1H3,(H,17,20)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3762 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.22016	SlogP: 0.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0433078	Sterimol/B1: 2.13573	Sterimol/B2: 2.33606	Sterimol/B3: 5.18631
Sterimol/B4: 5.94229	Sterimol/L: 18.877

Surface and Volume Properties
Accessible surface: 602.223	Positive charged surface: 427.809	Negative charged surface: 174.413	Volume: 302
Hydrophobic surface: 473.658	Hydrophilic surface: 128.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00269117
ASINEX-ZINC02328114