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MMsINC code: MMs02282533

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.791 kcal/mol

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

Topological Properties
Globularity: 0.234948	Sterimol/B1: 2.24832	Sterimol/B2: 3.8641	Sterimol/B3: 4.03865
Sterimol/B4: 8.05263	Sterimol/L: 13.7114

Surface and Volume Properties
Accessible surface: 537.487	Positive charged surface: 424.904	Negative charged surface: 112.583	Volume: 314.25
Hydrophobic surface: 485.023	Hydrophilic surface: 52.464

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:

MMs02282532
NCID-ZINC01640524