MMsINC Database Search


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MMsINC code: MMs01005944

Type: Neutral
Formula: C₂₄H₁₉N₅O₂

SMILES:

o1nccc1-c1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1

InChI:

InChI=1/C24H19N5O2/c30-23(27-18-7-4-6-17(16-18)21-13-15-26-31-21)12-11-22-28-20-10-5-14-25-24(20)29(22)19-8-2-1-3-9-19/h1-10,13-16H,11-12H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.723 kcal/mol

Physical Properties
Molecular Weight: 409.449 g/mol	logS: -6.2881	SlogP: 4.64677	Reactive groups: 0

Topological Properties
Globularity: 0.083506	Sterimol/B1: 2.53145	Sterimol/B2: 3.21937	Sterimol/B3: 5.42486
Sterimol/B4: 9.48836	Sterimol/L: 19.2667

Surface and Volume Properties
Accessible surface: 686.483	Positive charged surface: 419.181	Negative charged surface: 267.301	Volume: 385.375
Hydrophobic surface: 587.414	Hydrophilic surface: 99.069

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: 0

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Ions/Tautomers related molecules: no related molecules available.