MMsINC Database Search


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MMsINC code: MMs02842127

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

O(C(c1c(cc(cc1C)C)C)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C20H27NO/c1-15-13-16(2)19(17(3)14-15)20(22-12-11-21(4)5)18-9-7-6-8-10-18/h6-10,13-14,20H,11-12H2,1-5H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7601 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.56424	SlogP: 2.95786	Reactive groups: 0

Topological Properties
Globularity: 0.251964	Sterimol/B1: 2.55628	Sterimol/B2: 3.71914	Sterimol/B3: 5.5519
Sterimol/B4: 9.40168	Sterimol/L: 13.9309

Surface and Volume Properties
Accessible surface: 577.414	Positive charged surface: 414.758	Negative charged surface: 162.655	Volume: 340.5
Hydrophobic surface: 530.348	Hydrophilic surface: 47.066

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

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Parent related molecule:

MMs02842126
PUBCHEM-ZINC01999764