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MMsINC code: MMs01834825

Type: Ionized
Formula: C₁₁H₂₁N₄O₂+

SMILES:

O=C1NCCNC1CC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C11H20N4O2/c1-14-4-6-15(7-5-14)10(16)8-9-11(17)13-3-2-12-9/h9,12H,2-8H2,1H3,(H,13,17)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2043 kcal/mol

Physical Properties
Molecular Weight: 241.315 g/mol	logS: 0.35027	SlogP: -3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.046628	Sterimol/B1: 2.53507	Sterimol/B2: 3.79647	Sterimol/B3: 3.88987
Sterimol/B4: 4.40383	Sterimol/L: 15.2762

Surface and Volume Properties
Accessible surface: 469.862	Positive charged surface: 411.733	Negative charged surface: 58.1283	Volume: 241.125
Hydrophobic surface: 310.081	Hydrophilic surface: 159.781

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

search links for this molecule:

Parent related molecule:

MMs01834824
IBS-ZINC02332334