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MMsINC code: MMs02861103

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(C(=O)Nc1ccccc1C)C1CCCCC1[NH+]1CCCC1

InChI:

InChI=1/C18H26N2O2/c1-14-8-2-3-9-15(14)19-18(21)22-17-11-5-4-10-16(17)20-12-6-7-13-20/h2-3,8-9,16-17H,4-7,10-13H2,1H3,(H,19,21)/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7049 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -3.20606	SlogP: 2.53342	Reactive groups: 0

Topological Properties
Globularity: 0.0686187	Sterimol/B1: 3.038	Sterimol/B2: 3.15516	Sterimol/B3: 3.90682
Sterimol/B4: 7.96416	Sterimol/L: 14.8711

Surface and Volume Properties
Accessible surface: 572.205	Positive charged surface: 426.643	Negative charged surface: 145.562	Volume: 317.75
Hydrophobic surface: 531.153	Hydrophilic surface: 41.052

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

MMs02861102
PUBCHEM-ZINC02035620