MMsINC Database Search


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MMsINC code: MMs01660690

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17-11-13-18(14-12-17)15-25-23(28)22-20-9-5-6-10-21(20)24(29)27(26-22)16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.298 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.26775	SlogP: 4.20432	Reactive groups: 0

Topological Properties
Globularity: 0.0804858	Sterimol/B1: 3.47547	Sterimol/B2: 4.17193	Sterimol/B3: 6.00101
Sterimol/B4: 7.2451	Sterimol/L: 17.0231

Surface and Volume Properties
Accessible surface: 679.321	Positive charged surface: 397.763	Negative charged surface: 281.558	Volume: 377.5
Hydrophobic surface: 595.128	Hydrophilic surface: 84.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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.