MMsINC Database Search


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MMsINC code: MMs01178899

Type: Tautomer
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1[nH]cnc1C)CC(C)C

InChI:

InChI=1/C18H23N3O3/c1-12(2)8-21(9-15-13(3)19-10-20-15)18(22)7-14-4-5-16-17(6-14)24-11-23-16/h4-6,10,12H,7-9,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0096 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.01077	SlogP: 2.94049	Reactive groups: 0

Topological Properties
Globularity: 0.0994272	Sterimol/B1: 2.31721	Sterimol/B2: 2.67587	Sterimol/B3: 4.552
Sterimol/B4: 9.44696	Sterimol/L: 15.4587

Surface and Volume Properties
Accessible surface: 572.12	Positive charged surface: 415.353	Negative charged surface: 156.768	Volume: 322.125
Hydrophobic surface: 425.656	Hydrophilic surface: 146.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01178898
COMGENEX-ZINC06676524