MMsINC Database Search


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MMsINC code: MMs00445513

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=C([O-])C1[NH2+]C2(CC[NH+](CC2)C)c2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C17H21N3O2/c1-20-8-6-17(7-9-20)15-12(10-14(19-17)16(21)22)11-4-2-3-5-13(11)18-15/h2-5,14,18-19H,6-10H2,1H3,(H,21,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7802 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.40985	SlogP: -1.77883	Reactive groups: 0

Topological Properties
Globularity: 0.087187	Sterimol/B1: 3.51841	Sterimol/B2: 3.73407	Sterimol/B3: 3.83457
Sterimol/B4: 7.63638	Sterimol/L: 14.8485

Surface and Volume Properties
Accessible surface: 515.333	Positive charged surface: 356.555	Negative charged surface: 153.741	Volume: 296.625
Hydrophobic surface: 367.364	Hydrophilic surface: 147.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs00445512
AURORAFEINCHEMIE-ZINC00015581