MMsINC Database Search


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MMsINC code: MMs00909177

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NCc1ccc(cc1)C)c(ncc2)C

InChI:

InChI=1/C18H17N3O2/c1-11-3-5-13(6-4-11)10-20-17(22)15-9-14-12(2)19-8-7-16(14)21-18(15)23/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9176 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.69442	SlogP: 2.61674	Reactive groups: 0

Topological Properties
Globularity: 0.0359296	Sterimol/B1: 3.57885	Sterimol/B2: 3.69846	Sterimol/B3: 3.70116
Sterimol/B4: 5.44907	Sterimol/L: 17.5889

Surface and Volume Properties
Accessible surface: 567.233	Positive charged surface: 358.312	Negative charged surface: 208.921	Volume: 295.25
Hydrophobic surface: 448.638	Hydrophilic surface: 118.595

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: no related molecules available.