MMsINC Database Search


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MMsINC code: MMs03233022

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(C)c1\C=N\CCCCCC)cccc2

InChI:

InChI=1/C15H21N3/c1-3-4-5-8-11-16-12-15-17-13-9-6-7-10-14(13)18(15)2/h6-7,9-10,12H,3-5,8,11H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3957 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -3.70593	SlogP: 3.9317	Reactive groups: 0

Topological Properties
Globularity: 0.0348011	Sterimol/B1: 2.50943	Sterimol/B2: 4.02387	Sterimol/B3: 4.88765
Sterimol/B4: 5.10698	Sterimol/L: 18.7227

Surface and Volume Properties
Accessible surface: 549.015	Positive charged surface: 404.408	Negative charged surface: 144.607	Volume: 267.625
Hydrophobic surface: 479.228	Hydrophilic surface: 69.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.