MMsINC Database Search


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MMsINC code: MMs00705451

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C24H21N3O2/c1-17-11-13-19(14-12-17)25-22(28)15-16-27-24(29)21-10-6-5-9-20(21)23(26-27)18-7-3-2-4-8-18/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)=121.211 kcal/mol

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

Topological Properties
Globularity: 0.037481	Sterimol/B1: 3.11385	Sterimol/B2: 3.98495	Sterimol/B3: 5.62117
Sterimol/B4: 6.56058	Sterimol/L: 19.1967

Surface and Volume Properties
Accessible surface: 690.023	Positive charged surface: 404.742	Negative charged surface: 285.281	Volume: 375.125
Hydrophobic surface: 603.926	Hydrophilic surface: 86.097

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.