MMsINC Database Search


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MMsINC code: MMs01749983

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1c2c3ncnc(N4CCC(CC4)C)c3[nH]c2ccc1

InChI:

InChI=1/C17H20N4O/c1-11-6-8-21(9-7-11)17-16-15(18-10-19-17)14-12(20-16)4-3-5-13(14)22-2/h3-5,10-11,20H,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4723 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.95154	SlogP: 3.356	Reactive groups: 0

Topological Properties
Globularity: 0.0253973	Sterimol/B1: 3.06444	Sterimol/B2: 3.18775	Sterimol/B3: 3.92421
Sterimol/B4: 6.52264	Sterimol/L: 16.4079

Surface and Volume Properties
Accessible surface: 543.872	Positive charged surface: 415.45	Negative charged surface: 122.165	Volume: 291.375
Hydrophobic surface: 430.307	Hydrophilic surface: 113.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.