MMsINC Database Search


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MMsINC code: MMs02090325

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCN(CC1)CC

InChI:

InChI=1/C15H20N4O/c1-2-18-7-9-19(10-8-18)15(20)17-14-11-16-13-6-4-3-5-12(13)14/h3-6,11,16H,2,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9257 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -1.98604	SlogP: 2.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0320401	Sterimol/B1: 3.10979	Sterimol/B2: 3.11246	Sterimol/B3: 3.58723
Sterimol/B4: 5.98579	Sterimol/L: 16.3245

Surface and Volume Properties
Accessible surface: 521.585	Positive charged surface: 370.087	Negative charged surface: 145.44	Volume: 271.5
Hydrophobic surface: 417.517	Hydrophilic surface: 104.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02090326
IFLAB-ZINC05299821