MMsINC Database Search


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MMsINC code: MMs02909321

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCc1cccnc1

InChI:

InChI=1/C23H21N3O3/c1-29-20-11-9-19(10-12-20)22(27)26-21(14-17-6-3-2-4-7-17)23(28)25-16-18-8-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.9 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.60299	SlogP: 3.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0595923	Sterimol/B1: 2.99205	Sterimol/B2: 4.47147	Sterimol/B3: 5.48478
Sterimol/B4: 6.02175	Sterimol/L: 18.8495

Surface and Volume Properties
Accessible surface: 666.477	Positive charged surface: 438.283	Negative charged surface: 228.194	Volume: 376.375
Hydrophobic surface: 578.88	Hydrophilic surface: 87.597

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.