MMsINC Database Search


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MMsINC code: MMs02288124

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1cc(CN(C)C)c(O)cc1

InChI:

InChI=1/C18H21N3O3/c1-21(2)12-15-10-14(6-9-17(15)22)18(23)20-19-11-13-4-7-16(24-3)8-5-13/h4-11,22H,12H2,1-3H3,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.125 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.09803	SlogP: 2.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0167688	Sterimol/B1: 2.51518	Sterimol/B2: 3.18576	Sterimol/B3: 3.60484
Sterimol/B4: 6.66844	Sterimol/L: 20.2944

Surface and Volume Properties
Accessible surface: 613.455	Positive charged surface: 447.848	Negative charged surface: 165.607	Volume: 322.875
Hydrophobic surface: 485.417	Hydrophilic surface: 128.038

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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Ions/Tautomers related molecules

MMs02288127
NCID-ZINC01647716