MMsINC Database Search


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MMsINC code: MMs00817233

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H27NO/c1-5-12-19(13-6-2)14-15-20-18-10-8-17(9-11-18)16(4)7-3/h5-6,8-11,16H,1-2,7,12-15H2,3-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9105 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -4.3208	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0796411	Sterimol/B1: 2.45876	Sterimol/B2: 4.14412	Sterimol/B3: 4.31073
Sterimol/B4: 5.653	Sterimol/L: 17.3841

Surface and Volume Properties
Accessible surface: 589.162	Positive charged surface: 417.382	Negative charged surface: 171.78	Volume: 319.75
Hydrophobic surface: 457.098	Hydrophilic surface: 132.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00817232
CHEMBRIDGE-ZINC04978539