MMsINC Database Search


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MMsINC code: MMs02654284

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N(CC)CC)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H23N3O/c1-6-20(7-2)17(21)16-11-15(18-19(16)5)14-9-8-12(3)13(4)10-14/h8-11H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6332 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.90543	SlogP: 3.54514	Reactive groups: 0

Topological Properties
Globularity: 0.0345877	Sterimol/B1: 2.21165	Sterimol/B2: 3.93605	Sterimol/B3: 4.27003
Sterimol/B4: 6.22455	Sterimol/L: 16.2375

Surface and Volume Properties
Accessible surface: 546.848	Positive charged surface: 375.86	Negative charged surface: 170.988	Volume: 297.5
Hydrophobic surface: 458.851	Hydrophilic surface: 87.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.