MMsINC Database Search


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MMsINC code: MMs00191408

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(Nc1cc(NC(=O)c2cccnc2)ccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23N3O2/c1-23(2,3)18-11-9-16(10-12-18)21(27)25-19-7-4-8-20(14-19)26-22(28)17-6-5-13-24-15-17/h4-15H,1-3H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.815 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.0863	SlogP: 4.8837	Reactive groups: 0

Topological Properties
Globularity: 0.0264973	Sterimol/B1: 2.70056	Sterimol/B2: 3.23754	Sterimol/B3: 4.13491
Sterimol/B4: 8.18236	Sterimol/L: 20.5826

Surface and Volume Properties
Accessible surface: 668.975	Positive charged surface: 417.359	Negative charged surface: 251.616	Volume: 373.5
Hydrophobic surface: 527.315	Hydrophilic surface: 141.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.