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MMsINC code: MMs02899351

Type: Ionized
Formula: C₂₀H₃₃N₅O+2

SMILES:

O1CC[NH+](CC1)CCc1nc(NCCCC[NH+](C)C)c2c(n1)cccc2

InChI:

InChI=1/C20H31N5O/c1-24(2)11-6-5-10-21-20-17-7-3-4-8-18(17)22-19(23-20)9-12-25-13-15-26-16-14-25/h3-4,7-8H,5-6,9-16H2,1-2H3,(H,21,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7411 kcal/mol

Physical Properties
Molecular Weight: 359.518 g/mol	logS: -2.55101	SlogP: -0.57603	Reactive groups: 0

Topological Properties
Globularity: 0.0439291	Sterimol/B1: 2.9335	Sterimol/B2: 3.81695	Sterimol/B3: 4.19148
Sterimol/B4: 10.0116	Sterimol/L: 18.6102

Surface and Volume Properties
Accessible surface: 717.253	Positive charged surface: 604.826	Negative charged surface: 106.187	Volume: 384
Hydrophobic surface: 578.832	Hydrophilic surface: 138.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02899350
PUBCHEM-ZINC02548607