MMsINC Database Search


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MMsINC code: MMs03882966

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)\C=C\c1c2c([nH]c1)cccc2)CO

InChI:

InChI=1/C18H21N3O4/c22-12-16(18(24)21-7-9-25-10-8-21)20-17(23)6-5-13-11-19-15-4-2-1-3-14(13)15/h1-6,11,16,19,22H,7-10,12H2,(H,20,23)/b6-5+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1743 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -2.48225	SlogP: 0.517	Reactive groups: 0

Topological Properties
Globularity: 0.0373329	Sterimol/B1: 2.50677	Sterimol/B2: 3.29087	Sterimol/B3: 5.09681
Sterimol/B4: 6.00423	Sterimol/L: 19.6478

Surface and Volume Properties
Accessible surface: 611.394	Positive charged surface: 396.157	Negative charged surface: 209.183	Volume: 324.125
Hydrophobic surface: 436.403	Hydrophilic surface: 174.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.