MMsINC Database Search


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MMsINC code: MMs01960816

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1Nc1ncnc2n(CCO)c(C)c(c12)C

InChI:

InChI=1/C17H20N4O2/c1-11-12(2)21(8-9-22)17-15(11)16(18-10-19-17)20-13-6-4-5-7-14(13)23-3/h4-7,10,22H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0096 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.96199	SlogP: 3.05904	Reactive groups: 0

Topological Properties
Globularity: 0.0314814	Sterimol/B1: 2.29368	Sterimol/B2: 2.36789	Sterimol/B3: 3.3806
Sterimol/B4: 7.66796	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 562.384	Positive charged surface: 412.813	Negative charged surface: 144.319	Volume: 305.25
Hydrophobic surface: 448.781	Hydrophilic surface: 113.603

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.