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MMsINC code: MMs01942401

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O(C)c1cc2c([nH]c(C(=O)NCCCN3CCCC3=O)c2C)cc1

InChI:

InChI=1/C18H23N3O3/c1-12-14-11-13(24-2)6-7-15(14)20-17(12)18(23)19-8-4-10-21-9-3-5-16(21)22/h6-7,11,20H,3-5,8-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7749 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.68556	SlogP: 2.22722	Reactive groups: 0

Topological Properties
Globularity: 0.0225811	Sterimol/B1: 1.969	Sterimol/B2: 3.30869	Sterimol/B3: 4.09506
Sterimol/B4: 7.34503	Sterimol/L: 20.3138

Surface and Volume Properties
Accessible surface: 618.937	Positive charged surface: 443.767	Negative charged surface: 169.769	Volume: 323
Hydrophobic surface: 508.634	Hydrophilic surface: 110.303

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.