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MMsINC code: MMs03082339

Type: Ionized
Formula: C₁₇H₂₇N₄O₃+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NNCCCC[NH3+]

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)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7962 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -1.99459	SlogP: 0.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0437199	Sterimol/B1: 2.36413	Sterimol/B2: 3.25259	Sterimol/B3: 4.08525
Sterimol/B4: 8.68296	Sterimol/L: 19.4071

Surface and Volume Properties
Accessible surface: 671.156	Positive charged surface: 505.826	Negative charged surface: 165.329	Volume: 340.5
Hydrophobic surface: 492.458	Hydrophilic surface: 178.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03082338
PUBCHEM-ZINC03874384