MMsINC Database Search


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MMsINC code: MMs01448725

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O=C(C)c1cc(NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.054 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.46003	SlogP: 4.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0135668	Sterimol/B1: 2.49856	Sterimol/B2: 3.48402	Sterimol/B3: 5.62672
Sterimol/B4: 7.79147	Sterimol/L: 20.611

Surface and Volume Properties
Accessible surface: 688.215	Positive charged surface: 393.381	Negative charged surface: 294.834	Volume: 373.75
Hydrophobic surface: 565.547	Hydrophilic surface: 122.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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.