MMsINC Database Search


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MMsINC code: MMs00820748

Type: Ionized
Formula: C₂₀H₂₂NO+

SMILES:

OC1CCC[NH+](C1)Cc1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C20H21NO/c22-17-8-5-11-21(13-17)14-20-18-9-3-1-6-15(18)12-16-7-2-4-10-19(16)20/h1-4,6-7,9-10,12,17,22H,5,8,11,13-14H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3157 kcal/mol

Physical Properties
Molecular Weight: 292.402 g/mol	logS: -5.33754	SlogP: 2.799	Reactive groups: 0

Topological Properties
Globularity: 0.120806	Sterimol/B1: 2.74288	Sterimol/B2: 3.66145	Sterimol/B3: 3.77304
Sterimol/B4: 9.66903	Sterimol/L: 13.6484

Surface and Volume Properties
Accessible surface: 536.456	Positive charged surface: 339.788	Negative charged surface: 180.255	Volume: 305.125
Hydrophobic surface: 473.825	Hydrophilic surface: 62.631

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

search links for this molecule:

Parent related molecule:

MMs00820747
CHEMBRIDGE-ZINC04988533