MMsINC Database Search


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MMsINC code: MMs00612515

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NC2CCCCCC2)cc1

InChI:

InChI=1/C19H23N5O/c1-25-16-10-8-15(9-11-16)24-19-17(12-22-24)18(20-13-21-19)23-14-6-4-2-3-5-7-14/h8-14H,2-7H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2019 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -5.19729	SlogP: 3.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0260061	Sterimol/B1: 2.56387	Sterimol/B2: 3.3506	Sterimol/B3: 3.35561
Sterimol/B4: 5.97064	Sterimol/L: 19.6929

Surface and Volume Properties
Accessible surface: 607.239	Positive charged surface: 457.03	Negative charged surface: 144.8	Volume: 333.5
Hydrophobic surface: 528.769	Hydrophilic surface: 78.47

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.