MMsINC Database Search


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MMsINC code: MMs00078091

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

OCCN1CCN(CC1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C15H23N3O2/c19-13-12-18-10-8-17(9-11-18)7-6-15(20)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3492 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -1.21097	SlogP: 0.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0551197	Sterimol/B1: 3.25264	Sterimol/B2: 3.48154	Sterimol/B3: 4.12531
Sterimol/B4: 4.14592	Sterimol/L: 18.304

Surface and Volume Properties
Accessible surface: 550.386	Positive charged surface: 424.798	Negative charged surface: 125.589	Volume: 283
Hydrophobic surface: 454.316	Hydrophilic surface: 96.07

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

MMs00078092
ASINEX-ZINC00119855