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MMsINC code: MMs02397957

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

ON(N=O)C(C(N1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C14H21N3O2/c1-12(17(19)15-18)14(13-8-4-2-5-9-13)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,19H,3,6-7,10-11H2,1H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.544 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.26579	SlogP: 3.0702	Reactive groups: 0

Topological Properties
Globularity: 0.172101	Sterimol/B1: 2.19418	Sterimol/B2: 2.91402	Sterimol/B3: 4.36956
Sterimol/B4: 7.1279	Sterimol/L: 12.1161

Surface and Volume Properties
Accessible surface: 467.401	Positive charged surface: 287.614	Negative charged surface: 179.787	Volume: 259.75
Hydrophobic surface: 415.49	Hydrophilic surface: 51.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02397958
NCID-ZINC04722978