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MMsINC code: MMs00340077

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NCC1N(CCC1)CC

InChI:

InChI=1/C15H21N3O2/c1-2-18-10-6-9-13(18)11-16-14(19)15(20)17-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.841 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -2.53702	SlogP: 1.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0198237	Sterimol/B1: 2.48215	Sterimol/B2: 2.78281	Sterimol/B3: 3.21658
Sterimol/B4: 6.3428	Sterimol/L: 17.1591

Surface and Volume Properties
Accessible surface: 539.942	Positive charged surface: 366.741	Negative charged surface: 173.201	Volume: 275.875
Hydrophobic surface: 421.111	Hydrophilic surface: 118.831

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

MMs00340078
ASINEX-ZINC04476514