MMsINC Database Search


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MMsINC code: MMs01677173

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O1CCCC1CNC(=O)CN1C(=O)C(N(c2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C18H23N3O4/c1-12-5-7-14(8-6-12)21-13(2)17(23)20(18(21)24)11-16(22)19-10-15-4-3-9-25-15/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,19,22)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0296 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.42108	SlogP: 1.44732	Reactive groups: 0

Topological Properties
Globularity: 0.0330544	Sterimol/B1: 2.17707	Sterimol/B2: 3.12965	Sterimol/B3: 3.72812
Sterimol/B4: 7.741	Sterimol/L: 19.6125

Surface and Volume Properties
Accessible surface: 623.496	Positive charged surface: 416.897	Negative charged surface: 206.598	Volume: 328.875
Hydrophobic surface: 487.029	Hydrophilic surface: 136.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.