MMsINC Database Search


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MMsINC code: MMs02716572

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)c2cnn(c2-c2ccccc2)-c2ccccc2)ccc1

InChI:

InChI=1/C24H19N3O2/c1-17(28)19-11-8-12-20(15-19)26-24(29)22-16-25-27(21-13-6-3-7-14-21)23(22)18-9-4-2-5-10-18/h2-16H,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.645 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.21623	SlogP: 4.9942	Reactive groups: 0

Topological Properties
Globularity: 0.0328469	Sterimol/B1: 2.39812	Sterimol/B2: 4.20376	Sterimol/B3: 4.25432
Sterimol/B4: 6.90525	Sterimol/L: 18.1068

Surface and Volume Properties
Accessible surface: 638.483	Positive charged surface: 360.174	Negative charged surface: 278.308	Volume: 369.625
Hydrophobic surface: 557.079	Hydrophilic surface: 81.404

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.