MMsINC Database Search


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MMsINC code: MMs02238319

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O(C)C1(CC[NH2+]CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4733 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.79601	SlogP: 1.197	Reactive groups: 0

Topological Properties
Globularity: 0.267802	Sterimol/B1: 2.3302	Sterimol/B2: 3.45351	Sterimol/B3: 3.72546
Sterimol/B4: 6.00813	Sterimol/L: 11.9542

Surface and Volume Properties
Accessible surface: 403.81	Positive charged surface: 324.295	Negative charged surface: 79.5152	Volume: 211.5
Hydrophobic surface: 348.364	Hydrophilic surface: 55.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02238318
NCID-ZINC01580783