MMsINC Database Search


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MMsINC code: MMs01747137

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(N)c1nc(nc(c1)-c1ccccc1)N1CCCCCC1

InChI:

InChI=1/C17H20N4O/c18-16(22)15-12-14(13-8-4-3-5-9-13)19-17(20-15)21-10-6-1-2-7-11-21/h3-5,8-9,12H,1-2,6-7,10-11H2,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8556 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.57303	SlogP: 2.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0365818	Sterimol/B1: 3.12188	Sterimol/B2: 3.18249	Sterimol/B3: 3.37327
Sterimol/B4: 8.90275	Sterimol/L: 14.9929

Surface and Volume Properties
Accessible surface: 537.62	Positive charged surface: 349.213	Negative charged surface: 182.872	Volume: 293.75
Hydrophobic surface: 400.926	Hydrophilic surface: 136.694

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.