MMsINC Database Search


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MMsINC code: MMs00402041

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)CC[NH+]2CCN(CC2)C)cc1)C

InChI:

InChI=1/C16H23N3O3/c1-18-9-11-19(12-10-18)8-7-15(20)17-14-5-3-13(4-6-14)16(21)22-2/h3-6H,7-12H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7637 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -1.77085	SlogP: -0.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0174771	Sterimol/B1: 3.12604	Sterimol/B2: 3.27472	Sterimol/B3: 3.79826
Sterimol/B4: 3.9465	Sterimol/L: 20.7143

Surface and Volume Properties
Accessible surface: 596.347	Positive charged surface: 479.373	Negative charged surface: 116.974	Volume: 307.5
Hydrophobic surface: 484.841	Hydrophilic surface: 111.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00402040
ASINEX-ZINC04907158