MMsINC Database Search


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MMsINC code: MMs02317169

Type: Ionized
Formula: C₁₆H₁₈NO+

SMILES:

OC1Cc2c(cccc2)C1[NH2+]Cc1ccccc1

InChI:

InChI=1/C16H17NO/c18-15-10-13-8-4-5-9-14(13)16(15)17-11-12-6-2-1-3-7-12/h1-9,15-18H,10-11H2/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9703 kcal/mol

Physical Properties
Molecular Weight: 240.326 g/mol	logS: -2.85022	SlogP: 1.77017	Reactive groups: 0

Topological Properties
Globularity: 0.108769	Sterimol/B1: 2.37414	Sterimol/B2: 4.18473	Sterimol/B3: 4.4771
Sterimol/B4: 5.58388	Sterimol/L: 13.7703

Surface and Volume Properties
Accessible surface: 486.513	Positive charged surface: 313.351	Negative charged surface: 173.162	Volume: 254.75
Hydrophobic surface: 431.815	Hydrophilic surface: 54.698

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:

MMs02317168
NCID-ZINC01683549