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MMsINC code: MMs03583257

Type: Ionized
Formula: C₁₇H₂₈N₅O₆+

SMILES:

O1CC[NH+](CC1)CCCNc1c(C)c(NCCCO)c([N+](=O)[O-])cc1[N+](=O)[O
-]

InChI:

InChI=1/C17H27N5O6/c1-13-16(18-4-2-6-20-7-10-28-11-8-20)14(21(24)25)12-15(22(26)27)17(13)19-5-3-9-23/h12,18-19,23H,2-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.38 kcal/mol

Physical Properties
Molecular Weight: 398.44 g/mol	logS: -3.08471	SlogP: 0.32282	Reactive groups: 0

Topological Properties
Globularity: 0.03316	Sterimol/B1: 2.93527	Sterimol/B2: 3.32236	Sterimol/B3: 4.29554
Sterimol/B4: 7.11383	Sterimol/L: 19.9641

Surface and Volume Properties
Accessible surface: 678.387	Positive charged surface: 459.194	Negative charged surface: 219.193	Volume: 369.25
Hydrophobic surface: 420.308	Hydrophilic surface: 258.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03583256
PUBCHEM-ZINC06177580