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MMsINC code: MMs03322711

Type: Neutral
Formula: C₁₆H₂₄N₄O₂

SMILES:

O=C(NC(Cc1[nH]cnc1)C(=O)N1CCCC1)C1CCCC1

InChI:

InChI=1/C16H24N4O2/c21-15(12-5-1-2-6-12)19-14(9-13-10-17-11-18-13)16(22)20-7-3-4-8-20/h10-12,14H,1-9H2,(H,17,18)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5035 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -2.30788	SlogP: 1.24957	Reactive groups: 0

Topological Properties
Globularity: 0.0985714	Sterimol/B1: 2.73387	Sterimol/B2: 3.44253	Sterimol/B3: 4.18917
Sterimol/B4: 8.25997	Sterimol/L: 14.6071

Surface and Volume Properties
Accessible surface: 566.264	Positive charged surface: 447.365	Negative charged surface: 118.898	Volume: 303.375
Hydrophobic surface: 472.906	Hydrophilic surface: 93.358

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03322712
PUBCHEM-ZINC05605743