MMsINC Database Search


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MMsINC code: MMs02248475

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

OC1C[NH+](CCC1(C1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C18H27NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,16-17,20H,3,6-7,10-14H2,1H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8216 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -3.99187	SlogP: 1.784	Reactive groups: 0

Topological Properties
Globularity: 0.267443	Sterimol/B1: 3.68335	Sterimol/B2: 4.25475	Sterimol/B3: 6.13277
Sterimol/B4: 6.21083	Sterimol/L: 12.601

Surface and Volume Properties
Accessible surface: 503.693	Positive charged surface: 393.675	Negative charged surface: 110.018	Volume: 300.75
Hydrophobic surface: 435.069	Hydrophilic surface: 68.624

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:

MMs02248474
NCID-ZINC01594096