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MMsINC code: MMs02314319

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

Oc1c(cc(cc1C)C)C[NH2+]C1CCCCC1

InChI:

InChI=1/C15H23NO/c1-11-8-12(2)15(17)13(9-11)10-16-14-6-4-3-5-7-14/h8-9,14,16-17H,3-7,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2657 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.84457	SlogP: 2.67154	Reactive groups: 0

Topological Properties
Globularity: 0.0754208	Sterimol/B1: 2.42814	Sterimol/B2: 3.71813	Sterimol/B3: 3.85329
Sterimol/B4: 6.71697	Sterimol/L: 15.0036

Surface and Volume Properties
Accessible surface: 499.8	Positive charged surface: 380.967	Negative charged surface: 118.833	Volume: 261.375
Hydrophobic surface: 460.499	Hydrophilic surface: 39.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02314318
NCID-ZINC01679788