MMsINC Database Search


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MMsINC code: MMs02849040

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O(CC[NH2+]C)C1c2c(CCc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4333 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.85733	SlogP: 2.17984	Reactive groups: 0

Topological Properties
Globularity: 0.187652	Sterimol/B1: 3.49233	Sterimol/B2: 4.04346	Sterimol/B3: 4.43798
Sterimol/B4: 8.14513	Sterimol/L: 13.0025

Surface and Volume Properties
Accessible surface: 522.21	Positive charged surface: 379.246	Negative charged surface: 142.964	Volume: 289.5
Hydrophobic surface: 465.146	Hydrophilic surface: 57.064

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

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:

MMs02849039
PUBCHEM-ZINC02010886