MMsINC Database Search


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MMsINC code: MMs01661960

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)CN2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C18H19N3O2/c19-18(23)14-5-7-16(8-6-14)20-17(22)12-21-10-9-13-3-1-2-4-15(13)11-21/h1-8H,9-12H2,(H2,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4436 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.68875	SlogP: 2.04867	Reactive groups: 0

Topological Properties
Globularity: 0.0273988	Sterimol/B1: 2.90728	Sterimol/B2: 3.14512	Sterimol/B3: 3.67849
Sterimol/B4: 6.72034	Sterimol/L: 17.109

Surface and Volume Properties
Accessible surface: 561.606	Positive charged surface: 360.803	Negative charged surface: 200.803	Volume: 298.875
Hydrophobic surface: 413.056	Hydrophilic surface: 148.55

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

MMs01661961
ENAMINE-ZINC06341727