MMsINC Database Search


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MMsINC code: MMs01016297

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O(CCCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C24H23N3O2/c28-24(19-10-3-1-4-11-19)25-18-23-26-21-14-7-8-15-22(21)27(23)16-9-17-29-20-12-5-2-6-13-20/h1-8,10-15H,9,16-18H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7739 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -5.49093	SlogP: 4.9682	Reactive groups: 0

Topological Properties
Globularity: 0.148475	Sterimol/B1: 2.53353	Sterimol/B2: 3.01685	Sterimol/B3: 5.65462
Sterimol/B4: 10.8694	Sterimol/L: 16.615

Surface and Volume Properties
Accessible surface: 704.039	Positive charged surface: 400.19	Negative charged surface: 303.849	Volume: 385.625
Hydrophobic surface: 629.654	Hydrophilic surface: 74.385

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.