MMsINC Database Search


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MMsINC code: MMs02303613

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O1CC[NH+](CC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c1-3-7-16(8-4-1)15-18(17-9-5-2-6-10-17)19-11-13-20-14-12-19/h1-10,18H,11-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6034 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.35279	SlogP: 1.98097	Reactive groups: 0

Topological Properties
Globularity: 0.244403	Sterimol/B1: 2.87502	Sterimol/B2: 3.52959	Sterimol/B3: 4.03464
Sterimol/B4: 6.66978	Sterimol/L: 14.4557

Surface and Volume Properties
Accessible surface: 507.789	Positive charged surface: 346.554	Negative charged surface: 161.236	Volume: 290.75
Hydrophobic surface: 485.829	Hydrophilic surface: 21.96

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

search links for this molecule:

Parent related molecule:

MMs02303612
NCID-ZINC01667446