MMsINC Database Search


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MMsINC code: MMs01723589

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC(C[NH2+]C1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(15-8-2-1-3-9-15)13-19-17-12-6-10-14-7-4-5-11-16(14)17/h1-5,7-9,11,17-20H,6,10,12-13H2/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6531 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.56721	SlogP: 2.55197	Reactive groups: 0

Topological Properties
Globularity: 0.0662337	Sterimol/B1: 3.36318	Sterimol/B2: 4.25129	Sterimol/B3: 4.77415
Sterimol/B4: 5.35979	Sterimol/L: 16.1627

Surface and Volume Properties
Accessible surface: 535.063	Positive charged surface: 354.674	Negative charged surface: 180.389	Volume: 291.625
Hydrophobic surface: 486.693	Hydrophilic surface: 48.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01723588
ENAMINE-ZINC07158579