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MMsINC code: MMs00431148

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(NC1CCCCC1)NCc1[nH]nc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C17H23N5O/c1-12-7-9-13(10-8-12)16-20-15(21-22-16)11-18-17(23)19-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,18,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1046 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.43327	SlogP: 3.17842	Reactive groups: 1

Topological Properties
Globularity: 0.0366683	Sterimol/B1: 2.54279	Sterimol/B2: 3.18587	Sterimol/B3: 3.93985
Sterimol/B4: 6.9026	Sterimol/L: 19.801

Surface and Volume Properties
Accessible surface: 620.718	Positive charged surface: 435.51	Negative charged surface: 185.208	Volume: 313.5
Hydrophobic surface: 477.653	Hydrophilic surface: 143.065

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.