MMsINC Database Search


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MMsINC code: MMs01208797

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1ncnc(N(C)C)c1NC(=O)C1CCCC1

InChI:

InChI=1/C19H24N4O2/c1-23(2)18-17(22-19(24)13-7-4-5-8-13)16(20-12-21-18)14-9-6-10-15(11-14)25-3/h6,9-13H,4-5,7-8H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.242 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.51336	SlogP: 3.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0816243	Sterimol/B1: 3.1564	Sterimol/B2: 3.2192	Sterimol/B3: 3.77428
Sterimol/B4: 9.57487	Sterimol/L: 15.1791

Surface and Volume Properties
Accessible surface: 584.613	Positive charged surface: 467.757	Negative charged surface: 113.6	Volume: 337.25
Hydrophobic surface: 499.689	Hydrophilic surface: 84.924

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.