MMsINC Database Search


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MMsINC code: MMs00239533

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C24H21N3O2/c28-23-20-13-7-8-14-21(20)25-22(26-23)17-27(16-15-18-9-3-1-4-10-18)24(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.654 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.8553	SlogP: 3.84507	Reactive groups: 0

Topological Properties
Globularity: 0.141358	Sterimol/B1: 4.2674	Sterimol/B2: 4.63015	Sterimol/B3: 5.52745
Sterimol/B4: 8.39442	Sterimol/L: 14.9955

Surface and Volume Properties
Accessible surface: 656.698	Positive charged surface: 364.747	Negative charged surface: 291.952	Volume: 376.5
Hydrophobic surface: 557.852	Hydrophilic surface: 98.846

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.