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MMsINC code: MMs03848939

Type: Ionized
Formula: C₁₈H₁₈NO+

SMILES:

o1c(ccc1C[NH2+]Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H17NO/c1-3-7-15(8-4-1)13-19-14-17-11-12-18(20-17)16-9-5-2-6-10-16/h1-12,19H,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3247 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.01564	SlogP: 3.743	Reactive groups: 0

Topological Properties
Globularity: 0.0706576	Sterimol/B1: 2.81524	Sterimol/B2: 3.12653	Sterimol/B3: 4.14161
Sterimol/B4: 7.8541	Sterimol/L: 14.8919

Surface and Volume Properties
Accessible surface: 549.692	Positive charged surface: 330.855	Negative charged surface: 218.837	Volume: 283.375
Hydrophobic surface: 520.564	Hydrophilic surface: 29.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03848938
PUBCHEM-ZINC06730069