MMsINC Database Search


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MMsINC code: MMs02282537

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O1CCN(CC1)CC1[NH+]2CCC(CC2)C1(O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.059 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -1.99632	SlogP: 0.195	Reactive groups: 0

Topological Properties
Globularity: 0.238304	Sterimol/B1: 2.42908	Sterimol/B2: 3.53336	Sterimol/B3: 3.93336
Sterimol/B4: 8.68057	Sterimol/L: 12.6405

Surface and Volume Properties
Accessible surface: 528.432	Positive charged surface: 421.903	Negative charged surface: 106.529	Volume: 313.625
Hydrophobic surface: 466.339	Hydrophilic surface: 62.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02282536
NCID-ZINC01640526