MMsINC Database Search


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MMsINC code: MMs00355315

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C16H23N3O3/c1-2-22-16(21)19-12-10-18(11-13-19)9-8-15(20)17-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9753 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -1.98623	SlogP: 1.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0298522	Sterimol/B1: 2.06199	Sterimol/B2: 2.53322	Sterimol/B3: 4.04286
Sterimol/B4: 6.82522	Sterimol/L: 19.7484

Surface and Volume Properties
Accessible surface: 597.001	Positive charged surface: 442.568	Negative charged surface: 154.433	Volume: 303.375
Hydrophobic surface: 493.231	Hydrophilic surface: 103.77

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

MMs00355316
ASINEX-ZINC04602639