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MMsINC code: MMs02846963

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O(CC[NH+](C)C)C1CCCCc2c1cccc2

InChI:

InChI=1/C15H23NO/c1-16(2)11-12-17-15-10-6-4-8-13-7-3-5-9-14(13)15/h3,5,7,9,15H,4,6,8,10-12H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.373 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -2.79066	SlogP: 1.71067	Reactive groups: 0

Topological Properties
Globularity: 0.10618	Sterimol/B1: 3.36379	Sterimol/B2: 3.50181	Sterimol/B3: 4.2546
Sterimol/B4: 5.9563	Sterimol/L: 12.9428

Surface and Volume Properties
Accessible surface: 483.142	Positive charged surface: 396.085	Negative charged surface: 87.0571	Volume: 263.625
Hydrophobic surface: 434.906	Hydrophilic surface: 48.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02846962
PUBCHEM-ZINC02007167