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MMsINC code: MMs01871941

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O(C)c1cc2C=C(CN3CCNCC3)C(=O)N(c2cc1OC)C

InChI:

InChI=1/C17H23N3O3/c1-19-14-10-16(23-3)15(22-2)9-12(14)8-13(17(19)21)11-20-6-4-18-5-7-20/h8-10,18H,4-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.88 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.03322	SlogP: 0.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0842657	Sterimol/B1: 2.09364	Sterimol/B2: 3.54431	Sterimol/B3: 3.85769
Sterimol/B4: 9.22373	Sterimol/L: 16.1535

Surface and Volume Properties
Accessible surface: 572.945	Positive charged surface: 500.233	Negative charged surface: 72.7116	Volume: 307.125
Hydrophobic surface: 486.568	Hydrophilic surface: 86.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01871942
IBS-ZINC03882772