MMsINC Database Search


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MMsINC code: MMs00094630

Type: Ionized
Formula: C₁₅H₂₆N₃O₂+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC([O-])C[NH2+]C

InChI:

InChI=1/C15H24N3O2/c1-16-11-13(19)12-17-7-9-18(10-8-17)14-5-3-4-6-15(14)20-2/h3-6,13,16H,7-12H2,1-2H3/q-1/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9289 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -0.99654	SlogP: -1.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0499606	Sterimol/B1: 3.17442	Sterimol/B2: 3.80664	Sterimol/B3: 3.90033
Sterimol/B4: 5.8282	Sterimol/L: 17.386

Surface and Volume Properties
Accessible surface: 553.72	Positive charged surface: 472.927	Negative charged surface: 80.7932	Volume: 296.25
Hydrophobic surface: 451.835	Hydrophilic surface: 101.885

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

MMs00094629
ASINEX-ZINC00227553