MMsINC Database Search


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MMsINC code: MMs01616466

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc(ccc1)CC)Cc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-2-17-11-8-12-19(15-17)25-23(28)22-20-13-6-7-14-21(20)24(29)27(26-22)16-18-9-4-3-5-10-18/h3-15H,2,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.915 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.83893	SlogP: 4.51417	Reactive groups: 0

Topological Properties
Globularity: 0.0536536	Sterimol/B1: 3.33767	Sterimol/B2: 4.10785	Sterimol/B3: 4.37901
Sterimol/B4: 8.94321	Sterimol/L: 15.778

Surface and Volume Properties
Accessible surface: 667.433	Positive charged surface: 397.523	Negative charged surface: 269.91	Volume: 376.25
Hydrophobic surface: 570.716	Hydrophilic surface: 96.717

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.