MMsINC Database Search


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MMsINC code: MMs03252925

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC(=O)NCCC

InChI:

InChI=1/C18H23N3O4/c1-2-10-19-18(24)21-16(22)12-25-17(23)9-5-6-13-11-20-15-8-4-3-7-14(13)15/h3-4,7-8,11,20H,2,5-6,9-10,12H2,1H3,(H2,19,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5178 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -3.13175	SlogP: 2.26957	Reactive groups: 1

Topological Properties
Globularity: 0.0212757	Sterimol/B1: 3.11282	Sterimol/B2: 3.32708	Sterimol/B3: 4.51719
Sterimol/B4: 4.77445	Sterimol/L: 23.2703

Surface and Volume Properties
Accessible surface: 660.016	Positive charged surface: 443.042	Negative charged surface: 212.505	Volume: 334.875
Hydrophobic surface: 449.215	Hydrophilic surface: 210.801

Pharmacophoric Properties
Hydrogen bond donors: 3	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.