MMsINC Database Search


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MMsINC code: MMs02201087

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)CCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H19N3O4/c1-12-3-2-4-14(9-12)20-17(24)7-8-18(25)21-19-11-13-5-6-15(22)10-16(13)23/h2-6,9-11,22-23H,7-8H2,1H3,(H,20,24)(H,21,25)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0462 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.28054	SlogP: 2.27522	Reactive groups: 0

Topological Properties
Globularity: 0.0100416	Sterimol/B1: 2.23678	Sterimol/B2: 2.69991	Sterimol/B3: 3.49737
Sterimol/B4: 5.36562	Sterimol/L: 22.2551

Surface and Volume Properties
Accessible surface: 631.563	Positive charged surface: 410.384	Negative charged surface: 221.179	Volume: 322.875
Hydrophobic surface: 427.161	Hydrophilic surface: 204.402

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.