MMsINC Database Search


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MMsINC code: MMs00085021

Type: Ionized
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)CCC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C18H26N2O3/c1-3-23-18(22)15-8-11-20(12-9-15)13-10-17(21)19-16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5741 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -2.5471	SlogP: 1.18162	Reactive groups: 0

Topological Properties
Globularity: 0.0304935	Sterimol/B1: 2.28636	Sterimol/B2: 3.07154	Sterimol/B3: 4.59815
Sterimol/B4: 6.04084	Sterimol/L: 20.8104

Surface and Volume Properties
Accessible surface: 631.64	Positive charged surface: 456.764	Negative charged surface: 174.875	Volume: 332.125
Hydrophobic surface: 519.069	Hydrophilic surface: 112.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00085020
ASINEX-ZINC00176423