MMsINC Database Search


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MMsINC code: MMs02948617

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C19H21NO3/c1-3-4-13-23-19(21)16-7-9-17(10-8-16)20-14-15-5-11-18(22-2)12-6-15/h5-12,14H,3-4,13H2,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5579 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.78593	SlogP: 4.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0135192	Sterimol/B1: 2.58351	Sterimol/B2: 2.72885	Sterimol/B3: 3.37522
Sterimol/B4: 6.37436	Sterimol/L: 22.7932

Surface and Volume Properties
Accessible surface: 627.995	Positive charged surface: 431.186	Negative charged surface: 196.81	Volume: 319.375
Hydrophobic surface: 538.876	Hydrophilic surface: 89.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.