MMsINC Database Search


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MMsINC code: MMs02354147

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC(C([NH2+]CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-2-17-15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-18H,2H2,1H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9655 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.99356	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 0.175789	Sterimol/B1: 2.10112	Sterimol/B2: 2.98822	Sterimol/B3: 4.71052
Sterimol/B4: 7.8354	Sterimol/L: 14.0346

Surface and Volume Properties
Accessible surface: 502.368	Positive charged surface: 320.543	Negative charged surface: 181.825	Volume: 265.5
Hydrophobic surface: 439.351	Hydrophilic surface: 63.017

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:

MMs02354146
NCID-ZINC01731233