MMsINC Database Search


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MMsINC code: MMs03115488

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.143 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.40105	SlogP: 4.58879	Reactive groups: 0

Topological Properties
Globularity: 0.0699755	Sterimol/B1: 2.29773	Sterimol/B2: 2.98755	Sterimol/B3: 4.73618
Sterimol/B4: 8.56326	Sterimol/L: 18.9973

Surface and Volume Properties
Accessible surface: 684.962	Positive charged surface: 380.708	Negative charged surface: 304.254	Volume: 376.75
Hydrophobic surface: 605.827	Hydrophilic surface: 79.135

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.