MMsINC Database Search


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MMsINC code: MMs01948869

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NCCc1[nH]cnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c22-18(20-11-10-17-12-19-13-21-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8941 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.5439	SlogP: 3.04917	Reactive groups: 0

Topological Properties
Globularity: 0.0170804	Sterimol/B1: 3.1711	Sterimol/B2: 3.53657	Sterimol/B3: 3.73377
Sterimol/B4: 5.05063	Sterimol/L: 19.8898

Surface and Volume Properties
Accessible surface: 564.656	Positive charged surface: 347.782	Negative charged surface: 205.803	Volume: 290.25
Hydrophobic surface: 474.676	Hydrophilic surface: 89.98

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

MMs01948870
IBS-ZINC05452123