MMsINC Database Search


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MMsINC code: MMs00403765

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(C)c1ccc(NC(=O)NCCn2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C18H21N5O2/c1-3-16-22-15-5-4-10-19-17(15)23(16)12-11-20-18(24)21-13-6-8-14(25-2)9-7-13/h4-10H,3,11-12H2,1-2H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1868 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.7596	SlogP: 3.09037	Reactive groups: 0

Topological Properties
Globularity: 0.0528874	Sterimol/B1: 2.41142	Sterimol/B2: 2.49596	Sterimol/B3: 4.75476
Sterimol/B4: 8.44091	Sterimol/L: 19.5291

Surface and Volume Properties
Accessible surface: 624.524	Positive charged surface: 449.031	Negative charged surface: 175.492	Volume: 330.25
Hydrophobic surface: 495.28	Hydrophilic surface: 129.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.