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MMsINC code: MMs01066750

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1[nH]nc(c1)C

InChI:

InChI=1/C17H22N4O/c1-13-11-16(20-19-13)17(22)18-15-7-9-21(10-8-15)12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4408 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -2.65153	SlogP: 2.37892	Reactive groups: 0

Topological Properties
Globularity: 0.0617407	Sterimol/B1: 3.29211	Sterimol/B2: 3.65349	Sterimol/B3: 3.81137
Sterimol/B4: 5.78291	Sterimol/L: 17.9786

Surface and Volume Properties
Accessible surface: 575.026	Positive charged surface: 386.81	Negative charged surface: 188.216	Volume: 303.375
Hydrophobic surface: 468.058	Hydrophilic surface: 106.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01066751
CHEMDIV-ZINC06942720