MMsINC Database Search


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MMsINC code: MMs00956666

Type: Neutral
Formula: C₂₄H₂₁N₅O₃

SMILES:

O=C1N(c2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H21N5O3/c30-22(28-14-12-27(13-15-28)21-8-4-5-11-25-21)17-9-10-19-20(16-17)26-24(32)29(23(19)31)18-6-2-1-3-7-18/h1-11,16H,12-15H2,(H,26,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.085 kcal/mol

Physical Properties
Molecular Weight: 427.464 g/mol	logS: -4.61962	SlogP: 3.2363	Reactive groups: 0

Topological Properties
Globularity: 0.0478456	Sterimol/B1: 3.72416	Sterimol/B2: 4.00562	Sterimol/B3: 4.22827
Sterimol/B4: 7.22841	Sterimol/L: 20.2689

Surface and Volume Properties
Accessible surface: 694.523	Positive charged surface: 441.115	Negative charged surface: 253.409	Volume: 393.375
Hydrophobic surface: 547.243	Hydrophilic surface: 147.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.