MMsINC Database Search


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MMsINC code: MMs00071557

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1C(C(=O)C)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,15-16,19H,7-12H2,1H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6595 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -1.78968	SlogP: -0.6813	Reactive groups: 0

Topological Properties
Globularity: 0.117444	Sterimol/B1: 2.92603	Sterimol/B2: 3.22286	Sterimol/B3: 5.13671
Sterimol/B4: 8.16807	Sterimol/L: 15.1367

Surface and Volume Properties
Accessible surface: 583.581	Positive charged surface: 405.04	Negative charged surface: 178.541	Volume: 327.625
Hydrophobic surface: 418.995	Hydrophilic surface: 164.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00071552
ASINEX-ZINC00082859