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MMsINC code: MMs03082338

Type: Neutral
Formula: C₁₇H₂₆N₄O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NNCCCCN

InChI:

InChI=1/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0104 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -2.01898	SlogP: 1.4137	Reactive groups: 0

Topological Properties
Globularity: 0.0341282	Sterimol/B1: 2.56814	Sterimol/B2: 3.21455	Sterimol/B3: 4.01378
Sterimol/B4: 7.74498	Sterimol/L: 21.4308

Surface and Volume Properties
Accessible surface: 668.322	Positive charged surface: 485.305	Negative charged surface: 183.017	Volume: 335
Hydrophobic surface: 511.459	Hydrophilic surface: 156.863

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

MMs03082339
PUBCHEM-ZINC03874384