MMsINC Database Search


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MMsINC code: MMs00624954

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)NCc2ccncc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O3/c22-16(20-12-13-7-9-19-10-8-13)6-3-11-21-17(23)14-4-1-2-5-15(14)18(21)24/h1-2,4-5,7-10H,3,6,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5789 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -2.70075	SlogP: 2.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0330086	Sterimol/B1: 2.46486	Sterimol/B2: 3.3077	Sterimol/B3: 4.31243
Sterimol/B4: 4.68779	Sterimol/L: 19.4946

Surface and Volume Properties
Accessible surface: 601.982	Positive charged surface: 389.112	Negative charged surface: 212.87	Volume: 304.5
Hydrophobic surface: 455.919	Hydrophilic surface: 146.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.