MMsINC Database Search


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MMsINC code: MMs02352562

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

OC1c2cc(C)c(cc2CCCC1[NH+]1CCCCC1)C

InChI:

InChI=1/C18H27NO/c1-13-11-15-7-6-8-17(19-9-4-3-5-10-19)18(20)16(15)12-14(13)2/h11-12,17-18,20H,3-10H2,1-2H3/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7533 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -3.63225	SlogP: 2.20601	Reactive groups: 0

Topological Properties
Globularity: 0.0971699	Sterimol/B1: 3.24825	Sterimol/B2: 4.44926	Sterimol/B3: 4.97341
Sterimol/B4: 5.10179	Sterimol/L: 15.3442

Surface and Volume Properties
Accessible surface: 527.518	Positive charged surface: 404.121	Negative charged surface: 123.396	Volume: 302.125
Hydrophobic surface: 483.734	Hydrophilic surface: 43.784

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:

MMs02352561
NCID-ZINC01729487