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MMsINC code: MMs00874371

Type: Ionized
Formula: C₁₈H₃₁N₆O₄+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOCC)CN1CC[NH+](CC1)CCO)C

InChI:

InChI=1/C18H30N6O4/c1-4-28-12-10-24-14(13-23-7-5-22(6-8-23)9-11-25)19-16-15(24)17(26)21(3)18(27)20(16)2/h25H,4-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7318 kcal/mol

Physical Properties
Molecular Weight: 395.484 g/mol	logS: -0.68125	SlogP: -1.213	Reactive groups: 0

Topological Properties
Globularity: 0.0993594	Sterimol/B1: 2.41854	Sterimol/B2: 3.75226	Sterimol/B3: 4.07762
Sterimol/B4: 12.2394	Sterimol/L: 17.3672

Surface and Volume Properties
Accessible surface: 697.787	Positive charged surface: 604.083	Negative charged surface: 93.7038	Volume: 381.875
Hydrophobic surface: 516.19	Hydrophilic surface: 181.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs00874370
CHEMDIV-ZINC02357453