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MMsINC code: MMs00566681

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

OCCn1c2c(nc1CN1CCCCC1)cccc2

InChI:

InChI=1/C15H21N3O/c19-11-10-18-14-7-3-2-6-13(14)16-15(18)12-17-8-4-1-5-9-17/h2-3,6-7,19H,1,4-5,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3138 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -1.95347	SlogP: 2.5473	Reactive groups: 0

Topological Properties
Globularity: 0.152896	Sterimol/B1: 2.68265	Sterimol/B2: 3.97837	Sterimol/B3: 4.13323
Sterimol/B4: 8.22373	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 500.118	Positive charged surface: 358.796	Negative charged surface: 141.322	Volume: 264.75
Hydrophobic surface: 413.12	Hydrophilic surface: 86.998

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

MMs00566682
CHEMBLOCK-ZINC04626571