MMsINC Database Search


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MMsINC code: MMs01175893

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCC(C)C)-c1cccnc1

InChI:

InChI=1/C17H18N4/c1-12(2)10-19-17-14-7-3-4-8-15(14)20-16(21-17)13-6-5-9-18-11-13/h3-9,11-12H,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5834 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.40041	SlogP: 3.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0305175	Sterimol/B1: 2.34272	Sterimol/B2: 3.83227	Sterimol/B3: 5.2373
Sterimol/B4: 7.52767	Sterimol/L: 14.4193

Surface and Volume Properties
Accessible surface: 535.047	Positive charged surface: 355.029	Negative charged surface: 168.896	Volume: 284.25
Hydrophobic surface: 437.461	Hydrophilic surface: 97.586

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: no related molecules available.