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MMsINC code: MMs01702285

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CC(=O)N(CC(=O)NC(C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0973 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.43021	SlogP: 1.6978	Reactive groups: 0

Topological Properties
Globularity: 0.0313094	Sterimol/B1: 2.4263	Sterimol/B2: 2.7373	Sterimol/B3: 3.68412
Sterimol/B4: 9.16416	Sterimol/L: 19.687

Surface and Volume Properties
Accessible surface: 644.719	Positive charged surface: 403.322	Negative charged surface: 236.149	Volume: 334.75
Hydrophobic surface: 447.167	Hydrophilic surface: 197.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.