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MMsINC code: MMs00848970

Type: Ionized
Formula: C₁₈H₂₇N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C18H26N2O/c21-18(19-16-11-5-2-6-12-16)17(20-13-7-8-14-20)15-9-3-1-4-10-15/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H,19,21)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9791 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -3.42803	SlogP: 1.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0953975	Sterimol/B1: 2.50627	Sterimol/B2: 3.60354	Sterimol/B3: 3.9142
Sterimol/B4: 9.767	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 570.732	Positive charged surface: 434.237	Negative charged surface: 136.495	Volume: 311.25
Hydrophobic surface: 530.478	Hydrophilic surface: 40.254

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

MMs00848969
CHEMDIV-ZINC00270358