MMsINC Database Search


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MMsINC code: MMs01751775

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O1CCCC1CNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C17H20N4O2/c1-2-22-11-5-6-14-13(8-11)15-16(21-14)17(20-10-19-15)18-9-12-4-3-7-23-12/h5-6,8,10,12,21H,2-4,7,9H2,1H3,(H,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0506 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.57345	SlogP: 3.1007	Reactive groups: 0

Topological Properties
Globularity: 0.0168133	Sterimol/B1: 3.03816	Sterimol/B2: 3.18929	Sterimol/B3: 3.9793
Sterimol/B4: 5.88771	Sterimol/L: 19.8637

Surface and Volume Properties
Accessible surface: 591.101	Positive charged surface: 437.69	Negative charged surface: 147.875	Volume: 302
Hydrophobic surface: 447.981	Hydrophilic surface: 143.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.