MMsINC Database Search


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MMsINC code: MMs02474242

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OC1C[NH+](CCC1c1ccccc1)C

InChI:

InChI=1/C12H17NO/c1-13-8-7-11(12(14)9-13)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/p+1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8897 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.31604	SlogP: 0.0495	Reactive groups: 0

Topological Properties
Globularity: 0.142793	Sterimol/B1: 3.43006	Sterimol/B2: 3.49491	Sterimol/B3: 3.74287
Sterimol/B4: 4.31527	Sterimol/L: 13.0839

Surface and Volume Properties
Accessible surface: 416.185	Positive charged surface: 311.28	Negative charged surface: 104.905	Volume: 210.5
Hydrophobic surface: 334.195	Hydrophilic surface: 81.99

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:

MMs02474241
NCID-ZINC05551292