MMsINC Database Search


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MMsINC code: MMs02733422

Type: Neutral
Formula: C₂₄H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2c3c(cccc3)c(cc2)C)ccc1

InChI:

InChI=1/C24H17N3O2/c1-15-11-12-20(19-9-3-2-8-18(15)19)23(28)26-17-7-4-6-16(14-17)24-27-22-21(29-24)10-5-13-25-22/h2-14H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.945 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -9.47382	SlogP: 5.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0245488	Sterimol/B1: 2.34589	Sterimol/B2: 3.97944	Sterimol/B3: 5.45622
Sterimol/B4: 6.37617	Sterimol/L: 18.8938

Surface and Volume Properties
Accessible surface: 650.597	Positive charged surface: 369.932	Negative charged surface: 271.242	Volume: 361.375
Hydrophobic surface: 559.737	Hydrophilic surface: 90.86

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.