MMsINC Database Search


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MMsINC code: MMs00994567

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

o1cccc1CC1CCc2c(cccc2)C1[NH3+]

InChI:

InChI=1/C15H17NO/c16-15-12(10-13-5-3-9-17-13)8-7-11-4-1-2-6-14(11)15/h1-6,9,12,15H,7-8,10,16H2/p+1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5251 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.38177	SlogP: 2.46314	Reactive groups: 0

Topological Properties
Globularity: 0.0743356	Sterimol/B1: 2.87522	Sterimol/B2: 3.31495	Sterimol/B3: 3.50273
Sterimol/B4: 5.26546	Sterimol/L: 14.2349

Surface and Volume Properties
Accessible surface: 455.967	Positive charged surface: 297.196	Negative charged surface: 158.771	Volume: 243
Hydrophobic surface: 394.155	Hydrophilic surface: 61.812

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

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Parent related molecule:

MMs00994566
CHEMDIV-ZINC05184938