MMsINC Database Search


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MMsINC code: MMs02380904

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)C1CC[NH+](C1)C

InChI:

InChI=1/C18H21NO/c1-19-13-12-17(14-19)20-18(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.095 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.49309	SlogP: 2.1751	Reactive groups: 0

Topological Properties
Globularity: 0.214492	Sterimol/B1: 3.8781	Sterimol/B2: 3.97032	Sterimol/B3: 5.48247
Sterimol/B4: 6.04665	Sterimol/L: 13.1471

Surface and Volume Properties
Accessible surface: 514.415	Positive charged surface: 366.059	Negative charged surface: 148.356	Volume: 293.125
Hydrophobic surface: 467.811	Hydrophilic surface: 46.604

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:

MMs02380903
NCID-ZINC03638058