MMsINC Database Search


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MMsINC code: MMs01864201

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1ncccc1

InChI:

InChI=1/C17H18N4/c1-3-21(4-2)17-13-9-5-6-10-14(13)19-16(20-17)15-11-7-8-12-18-15/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.339 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.42383	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.142358	Sterimol/B1: 2.36747	Sterimol/B2: 3.5651	Sterimol/B3: 6.24134
Sterimol/B4: 7.60686	Sterimol/L: 13.3513

Surface and Volume Properties
Accessible surface: 529.99	Positive charged surface: 356.908	Negative charged surface: 171.672	Volume: 284.875
Hydrophobic surface: 437.624	Hydrophilic surface: 92.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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.