MMsINC Database Search


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MMsINC code: MMs00094627

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.929 kcal/mol

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

Topological Properties
Globularity: 0.0500027	Sterimol/B1: 3.16981	Sterimol/B2: 3.81113	Sterimol/B3: 3.90041
Sterimol/B4: 5.82711	Sterimol/L: 17.3849

Surface and Volume Properties
Accessible surface: 549.388	Positive charged surface: 468.072	Negative charged surface: 81.3157	Volume: 296.125
Hydrophobic surface: 451.606	Hydrophilic surface: 97.782

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

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Parent related molecule:

MMs00094626
ASINEX-ZINC00227549