MMsINC Database Search


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MMsINC code: MMs01669785

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(CN2CCc3c(C2)cccc3)C(=O)NC12CCCCC2

InChI:

InChI=1/C18H23N3O2/c22-16-18(9-4-1-5-10-18)19-17(23)21(16)13-20-11-8-14-6-2-3-7-15(14)12-20/h2-3,6-7H,1,4-5,8-13H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8068 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.06079	SlogP: 2.52327	Reactive groups: 0

Topological Properties
Globularity: 0.104023	Sterimol/B1: 2.98006	Sterimol/B2: 3.05961	Sterimol/B3: 4.91735
Sterimol/B4: 6.26227	Sterimol/L: 15.4675

Surface and Volume Properties
Accessible surface: 553.973	Positive charged surface: 378.145	Negative charged surface: 175.828	Volume: 307.25
Hydrophobic surface: 469.783	Hydrophilic surface: 84.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.