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MMsINC code: MMs01965214

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C(=O)N)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H21N3O4/c1-11(22)12-2-4-14(5-3-12)21-16(23)10-15(18(21)25)20-8-6-13(7-9-20)17(19)24/h2-5,13,15H,6-10H2,1H3,(H2,19,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.707 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -2.69663	SlogP: 0.7184	Reactive groups: 0

Topological Properties
Globularity: 0.0654492	Sterimol/B1: 3.18889	Sterimol/B2: 3.56559	Sterimol/B3: 4.45124
Sterimol/B4: 5.85237	Sterimol/L: 18.7213

Surface and Volume Properties
Accessible surface: 584.913	Positive charged surface: 371.005	Negative charged surface: 213.908	Volume: 319.25
Hydrophobic surface: 377.003	Hydrophilic surface: 207.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01965215
IBS-ZINC06669845