MMsINC Database Search


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MMsINC code: MMs00615522

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6672 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.45503	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.206509	Sterimol/B1: 2.37137	Sterimol/B2: 3.17519	Sterimol/B3: 7.25025
Sterimol/B4: 7.59882	Sterimol/L: 13.4559

Surface and Volume Properties
Accessible surface: 516.984	Positive charged surface: 356.642	Negative charged surface: 154.952	Volume: 284.625
Hydrophobic surface: 426.591	Hydrophilic surface: 90.393

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.