MMsINC Database Search


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MMsINC code: MMs00266613

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17-11-13-18(14-12-17)23-20-9-5-6-10-21(20)24(29)27(26-23)16-15-22(28)25-19-7-3-2-4-8-19/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)=121.642 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.20563	SlogP: 4.23202	Reactive groups: 0

Topological Properties
Globularity: 0.0316482	Sterimol/B1: 2.44126	Sterimol/B2: 3.10008	Sterimol/B3: 3.50851
Sterimol/B4: 10.7614	Sterimol/L: 19.2211

Surface and Volume Properties
Accessible surface: 677.745	Positive charged surface: 396.381	Negative charged surface: 281.364	Volume: 372.875
Hydrophobic surface: 592.025	Hydrophilic surface: 85.72

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.