MMsINC Database Search


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MMsINC code: MMs02614368

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O1CCN(CC1)CCCNc1nc(nc(c1)-c1ncccc1)C

InChI:

InChI=1/C17H23N5O/c1-14-20-16(15-5-2-3-6-18-15)13-17(21-14)19-7-4-8-22-9-11-23-12-10-22/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3136 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -1.88473	SlogP: 1.98122	Reactive groups: 0

Topological Properties
Globularity: 0.0229159	Sterimol/B1: 2.23057	Sterimol/B2: 2.82423	Sterimol/B3: 3.43861
Sterimol/B4: 9.67622	Sterimol/L: 17.8006

Surface and Volume Properties
Accessible surface: 612.145	Positive charged surface: 480.541	Negative charged surface: 131.605	Volume: 314.625
Hydrophobic surface: 516.107	Hydrophilic surface: 96.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02614369
PEAKDALE-ZINC01738252