MMsINC Database Search


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MMsINC code: MMs00536230

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(=O)NCCCC

InChI:

InChI=1/C20H23N3O3/c1-2-3-13-21-19(24)20(25)23-22-14-16-9-11-18(12-10-16)26-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3,(H,21,24)(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4005 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.8053	SlogP: 2.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0141267	Sterimol/B1: 2.07391	Sterimol/B2: 3.61732	Sterimol/B3: 3.61739
Sterimol/B4: 7.04606	Sterimol/L: 25.2819

Surface and Volume Properties
Accessible surface: 704.449	Positive charged surface: 447.408	Negative charged surface: 257.041	Volume: 352.875
Hydrophobic surface: 532.589	Hydrophilic surface: 171.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.