MMsINC Database Search


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MMsINC code: MMs00333305

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1cc(NC(=O)C2CCN(CC2)c2ncccn2)ccc1

InChI:

InChI=1/C17H20N4O2/c1-23-15-5-2-4-14(12-15)20-16(22)13-6-10-21(11-7-13)17-18-8-3-9-19-17/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6696 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.17256	SlogP: 2.3403	Reactive groups: 0

Topological Properties
Globularity: 0.0385249	Sterimol/B1: 2.56786	Sterimol/B2: 2.64616	Sterimol/B3: 4.19075
Sterimol/B4: 4.5374	Sterimol/L: 19.8852

Surface and Volume Properties
Accessible surface: 574.981	Positive charged surface: 446.483	Negative charged surface: 128.498	Volume: 304.375
Hydrophobic surface: 499.547	Hydrophilic surface: 75.434

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.