MMsINC Database Search


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MMsINC code: MMs00440365

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O1CCCC1CNC(=O)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-18(19-13-17-7-4-12-22-17)16-8-10-20(11-9-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,19,21)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5134 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -2.40839	SlogP: 1.0431	Reactive groups: 0

Topological Properties
Globularity: 0.0573803	Sterimol/B1: 2.55287	Sterimol/B2: 3.19389	Sterimol/B3: 4.30888
Sterimol/B4: 7.1907	Sterimol/L: 17.2746

Surface and Volume Properties
Accessible surface: 592.714	Positive charged surface: 452.909	Negative charged surface: 139.806	Volume: 319.625
Hydrophobic surface: 525.937	Hydrophilic surface: 66.777

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

MMs00440364
ASINEX-ZINC05045709