MMsINC Database Search


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MMsINC code: MMs01894098

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H19N3O3/c1-3-4-9-21-17(23)14(16(22)19-18(21)24)10-12-11-20(2)15-8-6-5-7-13(12)15/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,22,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1623 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.93322	SlogP: 2.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0709372	Sterimol/B1: 2.5006	Sterimol/B2: 3.17035	Sterimol/B3: 3.52204
Sterimol/B4: 8.53405	Sterimol/L: 15.0626

Surface and Volume Properties
Accessible surface: 573.714	Positive charged surface: 367.518	Negative charged surface: 201.172	Volume: 309.75
Hydrophobic surface: 415.251	Hydrophilic surface: 158.463

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.