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MMsINC code: MMs00809497

Type: Ionized
Formula: C₁₈H₃₂N₄O₂+2

SMILES:

O=C(Nc1ccc(NC(=O)C[NH2+]CCCC)cc1)C[NH2+]CCCC

InChI:

InChI=1/C18H30N4O2/c1-3-5-11-19-13-17(23)21-15-7-9-16(10-8-15)22-18(24)14-20-12-6-4-2/h7-10,19-20H,3-6,11-14H2,1-2H3,(H,21,23)(H,22,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0498 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.36256	SlogP: 0.2906	Reactive groups: 0

Topological Properties
Globularity: 0.00699112	Sterimol/B1: 2.18566	Sterimol/B2: 2.47099	Sterimol/B3: 2.59614
Sterimol/B4: 7.663	Sterimol/L: 26.1284

Surface and Volume Properties
Accessible surface: 727.139	Positive charged surface: 557.393	Negative charged surface: 169.745	Volume: 365.125
Hydrophobic surface: 525.686	Hydrophilic surface: 201.453

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

MMs00809496
CHEMBRIDGE-ZINC04894613